S-methyl thiophene-3-carbothioate

C6H6OS2 — CID 163920139

IUPACS-methyl thiophene-3-carbothioate
SMILESCSC(=O)c1ccsc1
InChIInChI=1S/C6H6OS2/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
InChIKeyQZSMCNABARDBBY-UHFFFAOYSA-N
MW158.25 g/mol
LogP2.25
Rot. Bonds1

About S-methyl thiophene-3-carbothioate

S-methyl thiophene-3-carbothioate (PubChem CID 163920139) has the molecular formula C6H6OS2 and a molecular weight of 158.25 g/mol. Its IUPAC name is S-methyl thiophene-3-carbothioate.

Molecular Properties

Compound NameS-methyl thiophene-3-carbothioate
PubChem CID163920139
Molecular FormulaC6H6OS2
Molecular Weight158.25 g/mol
Exact Mass157.99
IUPAC NameS-methyl thiophene-3-carbothioate
SMILESCSC(=O)c1ccsc1
InChIInChI=1S/C6H6OS2/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
InChIKeyQZSMCNABARDBBY-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl thiophene-3-carbothioate?
The IUPAC name of S-methyl thiophene-3-carbothioate (CID 163920139) is S-methyl thiophene-3-carbothioate.
What is the SMILES notation for S-methyl thiophene-3-carbothioate?
The canonical SMILES for S-methyl thiophene-3-carbothioate is CSC(=O)c1ccsc1.
What is the InChIKey of S-methyl thiophene-3-carbothioate?
The InChIKey is QZSMCNABARDBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS2/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3.
What are the key properties of S-methyl thiophene-3-carbothioate?
S-methyl thiophene-3-carbothioate has a molecular weight of 158.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl thiophene-3-carbothioate is sourced from PubChem (CID 163920139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).