2-(3,4-dichlorophenyl)sulfanylacetic acid

C8H6Cl2O2S — CID 2828993

IUPAC2-(3,4-dichlorophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O2S/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyKBDQNOMRWXPWIY-UHFFFAOYSA-N
MW237.11 g/mol
LogP3.17
Rot. Bonds3

About 2-(3,4-dichlorophenyl)sulfanylacetic acid

2-(3,4-dichlorophenyl)sulfanylacetic acid (PubChem CID 2828993) has the molecular formula C8H6Cl2O2S and a molecular weight of 237.11 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfanylacetic acid
PubChem CID2828993
Molecular FormulaC8H6Cl2O2S
Molecular Weight237.11 g/mol
Exact Mass235.95
IUPAC Name2-(3,4-dichlorophenyl)sulfanylacetic acid
SMILESO=C(O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O2S/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyKBDQNOMRWXPWIY-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfanylacetic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfanylacetic acid (CID 2828993) is 2-(3,4-dichlorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfanylacetic acid is O=C(O)CSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfanylacetic acid?
The InChIKey is KBDQNOMRWXPWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2S/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(3,4-dichlorophenyl)sulfanylacetic acid?
2-(3,4-dichlorophenyl)sulfanylacetic acid has a molecular weight of 237.11 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfanylacetic acid is sourced from PubChem (CID 2828993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).