1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone

C13H10ClNO3S2 — CID 2819994

IUPAC1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10ClNO3S2/c1-8(16)12-6-11(15(17)18)13(20-12)19-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3
InChIKeyRDTHPXUYMXYOOO-UHFFFAOYSA-N
MW327.81 g/mol
LogP4.80
Rot. Bonds5

About 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone

1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone (PubChem CID 2819994) has the molecular formula C13H10ClNO3S2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone
PubChem CID2819994
Molecular FormulaC13H10ClNO3S2
Molecular Weight327.81 g/mol
Exact Mass326.98
IUPAC Name1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H10ClNO3S2/c1-8(16)12-6-11(15(17)18)13(20-12)19-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3
InChIKeyRDTHPXUYMXYOOO-UHFFFAOYSA-N
XLogP4.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone (CID 2819994) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is RDTHPXUYMXYOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S2/c1-8(16)12-6-11(15(17)18)13(20-12)19-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3.
What are the key properties of 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone?
1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 327.81 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 2819994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).