2-[(3-chlorophenyl)methylsulfanyl]acetic acid

C9H9ClO2S — CID 2115231

IUPAC2-[(3-chlorophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(Cl)c1
InChIInChI=1S/C9H9ClO2S/c10-8-3-1-2-7(4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyGYICVPMYXZNAHY-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.66
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]acetic acid

2-[(3-chlorophenyl)methylsulfanyl]acetic acid (PubChem CID 2115231) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]acetic acid
PubChem CID2115231
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(Cl)c1
InChIInChI=1S/C9H9ClO2S/c10-8-3-1-2-7(4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyGYICVPMYXZNAHY-UHFFFAOYSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]acetic acid (CID 2115231) is 2-[(3-chlorophenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]acetic acid is O=C(O)CSCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]acetic acid?
The InChIKey is GYICVPMYXZNAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c10-8-3-1-2-7(4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]acetic acid?
2-[(3-chlorophenyl)methylsulfanyl]acetic acid has a molecular weight of 216.69 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 2115231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).