2-(4-methylbenzenecarbothioyl)sulfanylacetic acid

C10H10O2S2 — CID 584927

IUPAC2-(4-methylbenzenecarbothioyl)sulfanylacetic acid
SMILESCc1ccc(C(=S)SCC(=O)O)cc1
InChIInChI=1S/C10H10O2S2/c1-7-2-4-8(5-3-7)10(13)14-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKeyPXOOGAWEPXWIRV-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.49
Rot. Bonds3

About 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid

2-(4-methylbenzenecarbothioyl)sulfanylacetic acid (PubChem CID 584927) has the molecular formula C10H10O2S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-methylbenzenecarbothioyl)sulfanylacetic acid
PubChem CID584927
Molecular FormulaC10H10O2S2
Molecular Weight226.32 g/mol
Exact Mass226.01
IUPAC Name2-(4-methylbenzenecarbothioyl)sulfanylacetic acid
SMILESCc1ccc(C(=S)SCC(=O)O)cc1
InChIInChI=1S/C10H10O2S2/c1-7-2-4-8(5-3-7)10(13)14-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
InChIKeyPXOOGAWEPXWIRV-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid?
The IUPAC name of 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid (CID 584927) is 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid is Cc1ccc(C(=S)SCC(=O)O)cc1.
What is the InChIKey of 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid?
The InChIKey is PXOOGAWEPXWIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S2/c1-7-2-4-8(5-3-7)10(13)14-6-9(11)12/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid?
2-(4-methylbenzenecarbothioyl)sulfanylacetic acid has a molecular weight of 226.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylbenzenecarbothioyl)sulfanylacetic acid is sourced from PubChem (CID 584927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).