2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane

C13H11Cl2NO2S3 — CID 46499506

IUPAC2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane
SMILESCc1ccc(SC(=C(Cl)Cl)C(=C2SCCS2)[N+](=O)[O-])cc1
InChIInChI=1S/C13H11Cl2NO2S3/c1-8-2-4-9(5-3-8)21-11(12(14)15)10(16(17)18)13-19-6-7-20-13/h2-5H,6-7H2,1H3
InChIKeyOBDRADDFYYPHGK-UHFFFAOYSA-N
MW380.34 g/mol
LogP5.66
Rot. Bonds4

About 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane

2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane (PubChem CID 46499506) has the molecular formula C13H11Cl2NO2S3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane.

Molecular Properties

Compound Name2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane
PubChem CID46499506
Molecular FormulaC13H11Cl2NO2S3
Molecular Weight380.34 g/mol
Exact Mass378.93
IUPAC Name2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane
SMILESCc1ccc(SC(=C(Cl)Cl)C(=C2SCCS2)[N+](=O)[O-])cc1
InChIInChI=1S/C13H11Cl2NO2S3/c1-8-2-4-9(5-3-8)21-11(12(14)15)10(16(17)18)13-19-6-7-20-13/h2-5H,6-7H2,1H3
InChIKeyOBDRADDFYYPHGK-UHFFFAOYSA-N
XLogP5.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.66
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 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane?
The IUPAC name of 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane (CID 46499506) is 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane.
What is the SMILES notation for 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane?
The canonical SMILES for 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane is Cc1ccc(SC(=C(Cl)Cl)C(=C2SCCS2)[N+](=O)[O-])cc1.
What is the InChIKey of 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane?
The InChIKey is OBDRADDFYYPHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S3/c1-8-2-4-9(5-3-8)21-11(12(14)15)10(16(17)18)13-19-6-7-20-13/h2-5H,6-7H2,1H3.
What are the key properties of 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane?
2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane has a molecular weight of 380.34 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-dithiolane is sourced from PubChem (CID 46499506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).