4-sulfanylbenzamide

C7H7NOS — CID 22351612

IUPAC4-sulfanylbenzamide
SMILESNC(=O)c1ccc(S)cc1
InChIInChI=1S/C7H7NOS/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H2,8,9)
InChIKeyCTOUXQDUYJORQK-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.07
Rot. Bonds1

About 4-sulfanylbenzamide

4-sulfanylbenzamide (PubChem CID 22351612) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-sulfanylbenzamide.

Molecular Properties

Compound Name4-sulfanylbenzamide
PubChem CID22351612
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name4-sulfanylbenzamide
SMILESNC(=O)c1ccc(S)cc1
InChIInChI=1S/C7H7NOS/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H2,8,9)
InChIKeyCTOUXQDUYJORQK-UHFFFAOYSA-N
XLogP1.07
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbenzamide?
The IUPAC name of 4-sulfanylbenzamide (CID 22351612) is 4-sulfanylbenzamide.
What is the SMILES notation for 4-sulfanylbenzamide?
The canonical SMILES for 4-sulfanylbenzamide is NC(=O)c1ccc(S)cc1.
What is the InChIKey of 4-sulfanylbenzamide?
The InChIKey is CTOUXQDUYJORQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H2,8,9).
What are the key properties of 4-sulfanylbenzamide?
4-sulfanylbenzamide has a molecular weight of 153.21 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbenzamide is sourced from PubChem (CID 22351612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).