CAS 3996-29-0 | 4-Methylphenylthioacetic acid | CAS Number 3996-29-0

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3996-29-0 | 4-Methylphenylthioacetic acid

CAS No: 3996-29-0 Catalog No: AG003LSH MDL No:MFCD00034675

Product Description

Catalog Number:

AG003LSH

Chemical Name:

4-Methylphenylthioacetic acid

CAS Number:

3996-29-0

Molecular Formula:

C9H10O2S

Molecular Weight:

182.2395

MDL Number:

MFCD00034675

IUPAC Name:

2-(4-methylphenyl)sulfanylacetic acid

InChI:

InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key:

XCRDQVBOVYWDPH-UHFFFAOYSA-N

SMILES:

OC(=O)CSc1ccc(cc1)C

NSC Number:

75126

Properties

Complexity:

151

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

182.04g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

182.237g/mol

Monoisotopic Mass:

182.04g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

62.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
catena-Poly[[diaqua-bis-[2-(4-tolyl-sulfanyl)acetato-κO]manganese(II)]-μ-4,4'-bipyridine-κN:N'].	Acta crystallographica. Section E, Structure reports online 20110501
catena-Poly[[diaqua-[(4-tolyl-sulfan-yl)acetato-κO]cadmium(II)]-μ-4,4'-bipyridine-κN:N'].	Acta crystallographica. Section E, Structure reports online 20080901