(S) -2-Mercaptobutanoic acid

CAT: 0127-OR1051841-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1051841-01Size:250 mg

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CAS Number

1242881-37-3

MDL Number

MFCD09250885

Purity

95%

Smiles

CC[C@H](S)C(O)=O

Chemical Information

(S)-2-mercaptobutanoic acid

CAS Number	1242881-37-3
PubChem CID	46737704
IUPAC Name	(2S)-2-sulfanylbutanoic acid
Molecular Formula	C4H8O2S
Molecular Weight	120.17
XLogP	1
Topological Polar Surface Area	38.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	72

SMILES

CC[C@@H](C(=O)O)S

InChI

InChI=1S/C4H8O2S/c1-2-3(7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/t3-/m0/s1

InChIKey

CFPHMAVQAJGVPV-VKHMYHEASA-N

Chemical Structure

2D Structure

CAS: 1242881-37-3

CID: 46737704

Formula: C4H8O2S

MW: 120.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	120.17
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	120.02450067
Monoisotopic Mass	120.02450067
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	72.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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