2-(4-chlorophenyl)sulfonylethanethioamide

C8H8ClNO2S2 — CID 2743732

IUPAC2-(4-chlorophenyl)sulfonylethanethioamide
SMILESNC(=S)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNO2S2/c9-6-1-3-7(4-2-6)14(11,12)5-8(10)13/h1-4H,5H2,(H2,10,13)
InChIKeyOGQJCNYNVJXWBB-UHFFFAOYSA-N
MW249.74 g/mol
LogP1.40
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonylethanethioamide

2-(4-chlorophenyl)sulfonylethanethioamide (PubChem CID 2743732) has the molecular formula C8H8ClNO2S2 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonylethanethioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonylethanethioamide
PubChem CID2743732
Molecular FormulaC8H8ClNO2S2
Molecular Weight249.74 g/mol
Exact Mass248.97
IUPAC Name2-(4-chlorophenyl)sulfonylethanethioamide
SMILESNC(=S)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNO2S2/c9-6-1-3-7(4-2-6)14(11,12)5-8(10)13/h1-4H,5H2,(H2,10,13)
InChIKeyOGQJCNYNVJXWBB-UHFFFAOYSA-N
XLogP1.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 51.40
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-chlorophenyl)sulfonylethanethioamide?
The IUPAC name of 2-(4-chlorophenyl)sulfonylethanethioamide (CID 2743732) is 2-(4-chlorophenyl)sulfonylethanethioamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonylethanethioamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfonylethanethioamide is NC(=S)CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonylethanethioamide?
The InChIKey is OGQJCNYNVJXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S2/c9-6-1-3-7(4-2-6)14(11,12)5-8(10)13/h1-4H,5H2,(H2,10,13).
What are the key properties of 2-(4-chlorophenyl)sulfonylethanethioamide?
2-(4-chlorophenyl)sulfonylethanethioamide has a molecular weight of 249.74 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonylethanethioamide is sourced from PubChem (CID 2743732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).