CAS 592-82-5 | Butyl isothiocyanate | CAS Number 592-82-5

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592-82-5 | Butyl isothiocyanate

CAS No: 592-82-5 Catalog No: AG003OLZ MDL No:MFCD00004824

Product Description

Catalog Number:

AG003OLZ

Chemical Name:

Butyl isothiocyanate

CAS Number:

592-82-5

Molecular Formula:

C5H9NS

Molecular Weight:

115.1967

MDL Number:

MFCD00004824

IUPAC Name:

1-isothiocyanatobutane

InChI:

InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

InChI Key:

LIMQQADUEULBSO-UHFFFAOYSA-N

SMILES:

CCCCN=C=S

EC Number:

209-770-4

UNII:

4Y31800S6C

NSC Number:

194808

FEMA Number:

4082

Properties

Complexity:

74.1

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

115.046g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

115.194g/mol

Monoisotopic Mass:

115.046g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

44.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.9

Literature

Title	Journal
Allyl isothiocyanate as a potential inducer of paraoxonase-1--studies in cultured hepatocytes and in mice.	IUBMB life 20120201
Synthesis and antiproliferative activity of novel α- and β-dialkoxyphosphoryl isothiocyanates.	Bioorganic & medicinal chemistry letters 20110801
In vitro and in vivo antifungal activity of synthetic pure isothiocyanates against Sclerotinia sclerotiorum.	Pest management science 20110701
Allyl-, butyl- and phenylethyl-isothiocyanate activate Nrf2 in cultured fibroblasts.	Pharmacological research 20110301
Extraction and identification of isothiocyanates from broccolini seeds.	Natural product communications 20110101
Semiquantitative analysis of 3-butenyl isothiocyanate to monitor an off-flavor in mustard seeds and glycosinolates screening for origin identification.	Journal of agricultural and food chemistry 20100324
Chemical Investigation of Some Capparis Species Growing in Egypt and their Antioxidant Activity.	Evidence-based complementary and alternative medicine : eCAM 20070901
Spectral studies of tert-butyl isothiocyanate-inactivated P450 2E1.	Biochemistry 20010619