(2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid

C12H9ClO2S2 — CID 95242000

IUPAC(2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid
SMILESO=C(O)[C@@H](Sc1cccs1)c1cccc(Cl)c1
InChIInChI=1S/C12H9ClO2S2/c13-9-4-1-3-8(7-9)11(12(14)15)17-10-5-2-6-16-10/h1-7,11H,(H,14,15)/t11-/m0/s1
InChIKeyXVWXADZFAGKNBC-NSHDSACASA-N
MW284.79 g/mol
LogP4.32
Rot. Bonds4

About (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid

(2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid (PubChem CID 95242000) has the molecular formula C12H9ClO2S2 and a molecular weight of 284.79 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid
PubChem CID95242000
Molecular FormulaC12H9ClO2S2
Molecular Weight284.79 g/mol
Exact Mass283.97
IUPAC Name(2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid
SMILESO=C(O)[C@@H](Sc1cccs1)c1cccc(Cl)c1
InChIInChI=1S/C12H9ClO2S2/c13-9-4-1-3-8(7-9)11(12(14)15)17-10-5-2-6-16-10/h1-7,11H,(H,14,15)/t11-/m0/s1
InChIKeyXVWXADZFAGKNBC-NSHDSACASA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid?
The IUPAC name of (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid (CID 95242000) is (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid?
The canonical SMILES for (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid is O=C(O)[C@@H](Sc1cccs1)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid?
The InChIKey is XVWXADZFAGKNBC-NSHDSACASA-N. The full InChI is InChI=1S/C12H9ClO2S2/c13-9-4-1-3-8(7-9)11(12(14)15)17-10-5-2-6-16-10/h1-7,11H,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid?
(2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid has a molecular weight of 284.79 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenyl)-2-thiophen-2-ylsulfanylacetic acid is sourced from PubChem (CID 95242000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).