2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene

C11H7Cl2NO4S3 — CID 133451295

IUPAC2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C11H7Cl2NO4S3/c1-21(17,18)9-5-8(14(15)16)11(19-9)20-10-6(12)3-2-4-7(10)13/h2-5H,1H3
InChIKeyWBNATZSKZWOVIX-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.52
Rot. Bonds4

About 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene

2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene (PubChem CID 133451295) has the molecular formula C11H7Cl2NO4S3 and a molecular weight of 384.29 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene
PubChem CID133451295
Molecular FormulaC11H7Cl2NO4S3
Molecular Weight384.29 g/mol
Exact Mass382.89
IUPAC Name2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C11H7Cl2NO4S3/c1-21(17,18)9-5-8(14(15)16)11(19-9)20-10-6(12)3-2-4-7(10)13/h2-5H,1H3
InChIKeyWBNATZSKZWOVIX-UHFFFAOYSA-N
XLogP4.52
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene?
The IUPAC name of 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene (CID 133451295) is 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene.
What is the SMILES notation for 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene?
The canonical SMILES for 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene is CS(=O)(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cccc2Cl)s1.
What is the InChIKey of 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene?
The InChIKey is WBNATZSKZWOVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO4S3/c1-21(17,18)9-5-8(14(15)16)11(19-9)20-10-6(12)3-2-4-7(10)13/h2-5H,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene?
2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene has a molecular weight of 384.29 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitrothiophene is sourced from PubChem (CID 133451295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).