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

C12H8ClNO3S2 — CID 46931859

IUPAC1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2Cl)s1
InChIInChI=1S/C12H8ClNO3S2/c1-7(15)11-6-9(14(16)17)12(19-11)18-10-5-3-2-4-8(10)13/h2-6H,1H3
InChIKeyYAJQTZWBTSLGKC-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.66
Rot. Bonds4

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

1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone (PubChem CID 46931859) has the molecular formula C12H8ClNO3S2 and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
PubChem CID46931859
Molecular FormulaC12H8ClNO3S2
Molecular Weight313.79 g/mol
Exact Mass312.96
IUPAC Name1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2Cl)s1
InChIInChI=1S/C12H8ClNO3S2/c1-7(15)11-6-9(14(16)17)12(19-11)18-10-5-3-2-4-8(10)13/h2-6H,1H3
InChIKeyYAJQTZWBTSLGKC-UHFFFAOYSA-N
XLogP4.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone (CID 46931859) is 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2Cl)s1.
What is the InChIKey of 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The InChIKey is YAJQTZWBTSLGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3S2/c1-7(15)11-6-9(14(16)17)12(19-11)18-10-5-3-2-4-8(10)13/h2-6H,1H3.
What are the key properties of 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone has a molecular weight of 313.79 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 46931859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).