Ethyl 4-mercaptobenzoate

CAT: 0127-OR1047186-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1047186-01Size:100 mg

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CAS Number

28276-32-6

MDL Number

MFCD12406846

Purity

95%

Smiles

O=C(OCC)C1=CC=C(S)C=C1

Chemical Information

Ethyl 4-sulfanylbenzoate

CAS Number	28276-32-6
PubChem CID	10845149
IUPAC Name	ethyl 4-sulfanylbenzoate
Molecular Formula	C9H10O2S
Molecular Weight	182.24
XLogP	3
Topological Polar Surface Area	27.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	151

SMILES

CCOC(=O)C1=CC=C(C=C1)S

InChI

InChI=1S/C9H10O2S/c1-2-11-9(10)7-3-5-8(12)6-4-7/h3-6,12H,2H2,1H3

InChIKey

NBBWLOJCZSYDAD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 28276-32-6

CID: 10845149

Formula: C9H10O2S

MW: 182.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.24
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	182.04015073
Monoisotopic Mass	182.04015073
Topological Polar Surface Area	27.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	151
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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