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79313-54-5 | Butanoic acid,4-[(1-methylethyl)thio]-
CAS No: 79313-54-5 Catalog No: AG005KE1 MDL No:MFCD12797453
Product Description
Catalog Number:
AG005KE1
Chemical Name:
Butanoic acid,4-[(1-methylethyl)thio]-
CAS Number:
79313-54-5
Molecular Formula:
C7H14O2S
Molecular Weight:
162.2499
MDL Number:
MFCD12797453
IUPAC Name:
4-propan-2-ylsulfanylbutanoic acid
InChI:
InChI=1S/C7H14O2S/c1-6(2)10-5-3-4-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChI Key:
FLHNOANMAYVBSV-UHFFFAOYSA-N
SMILES:
OC(=O)CCCSC(C)C
NSC Number:
35365
Properties
Complexity:
102
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.071g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
162.247g/mol
Monoisotopic Mass:
162.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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