(3R)-3-(4-chlorophenyl)sulfanylbutanoate

C10H10ClO2S- — CID 7557534

IUPAC(3R)-3-(4-chlorophenyl)sulfanylbutanoate
SMILESC[C@H](CC(=O)[O-])Sc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/p-1/t7-/m1/s1
InChIKeyDSCJEDOCSCNYAI-SSDOTTSWSA-M
MW229.71 g/mol
LogP1.96
Rot. Bonds4

About (3R)-3-(4-chlorophenyl)sulfanylbutanoate

(3R)-3-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 7557534) has the molecular formula C10H10ClO2S- and a molecular weight of 229.71 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)sulfanylbutanoate
PubChem CID7557534
Molecular FormulaC10H10ClO2S-
Molecular Weight229.71 g/mol
Exact Mass229.01
IUPAC Name(3R)-3-(4-chlorophenyl)sulfanylbutanoate
SMILESC[C@H](CC(=O)[O-])Sc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/p-1/t7-/m1/s1
InChIKeyDSCJEDOCSCNYAI-SSDOTTSWSA-M
XLogP1.96
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
3-(4-chlorophenyl)sulfanylbutan-1-amine
CID 60914334
4-(1-carboxypropan-2-ylsulfanyl)benzoic acid
CID 21236581
3-amino-3-(4-chlorophenyl)sulfanylpropanoic acid
CID 117034731
2-(4-chlorophenyl)sulfanylbutanamide
CID 43916551
2-(4-chlorophenyl)sulfanyloxypropanoate
CID 57373569
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728
3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide
CID 2302472
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425
5-phenylsulfanylhexan-3-one
CID 11275800
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of (3R)-3-(4-chlorophenyl)sulfanylbutanoate (CID 7557534) is (3R)-3-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for (3R)-3-(4-chlorophenyl)sulfanylbutanoate is C[C@H](CC(=O)[O-])Sc1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is DSCJEDOCSCNYAI-SSDOTTSWSA-M. The full InChI is InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/p-1/t7-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)sulfanylbutanoate?
(3R)-3-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 229.71 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 7557534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).