benzenecarbothioic S-acid

C7H6OS — CID 7414

IUPACbenzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1
InChIInChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyUIJGNTRUPZPVNG-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.76
Rot. Bonds1

About benzenecarbothioic S-acid

benzenecarbothioic S-acid (PubChem CID 7414) has the molecular formula C7H6OS and a molecular weight of 138.19 g/mol. Its IUPAC name is benzenecarbothioic S-acid.

Molecular Properties

Compound Namebenzenecarbothioic S-acid
PubChem CID7414
Molecular FormulaC7H6OS
Molecular Weight138.19 g/mol
Exact Mass138.01
IUPAC Namebenzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1
InChIInChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyUIJGNTRUPZPVNG-UHFFFAOYSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid?
The IUPAC name of benzenecarbothioic S-acid (CID 7414) is benzenecarbothioic S-acid.
What is the SMILES notation for benzenecarbothioic S-acid?
The canonical SMILES for benzenecarbothioic S-acid is O=C(S)c1ccccc1.
What is the InChIKey of benzenecarbothioic S-acid?
The InChIKey is UIJGNTRUPZPVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9).
What are the key properties of benzenecarbothioic S-acid?
benzenecarbothioic S-acid has a molecular weight of 138.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid is sourced from PubChem (CID 7414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).