2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid

C10H7F3O2S2 — CID 605039

IUPAC2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid
SMILESO=C(O)CSC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O2S2/c11-10(12,13)7-3-1-6(2-4-7)9(16)17-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyGNTOSCOCLOQYCP-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.20
Rot. Bonds3

About 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid

2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid (PubChem CID 605039) has the molecular formula C10H7F3O2S2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid
PubChem CID605039
Molecular FormulaC10H7F3O2S2
Molecular Weight280.29 g/mol
Exact Mass279.98
IUPAC Name2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid
SMILESO=C(O)CSC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3O2S2/c11-10(12,13)7-3-1-6(2-4-7)9(16)17-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKeyGNTOSCOCLOQYCP-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.20
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-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid (CID 605039) is 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid is O=C(O)CSC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid?
The InChIKey is GNTOSCOCLOQYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2S2/c11-10(12,13)7-3-1-6(2-4-7)9(16)17-5-8(14)15/h1-4H,5H2,(H,14,15).
What are the key properties of 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid?
2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid has a molecular weight of 280.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)benzenecarbothioyl]sulfanylacetic acid is sourced from PubChem (CID 605039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).