5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane

C15H15Cl2NO3S3 — CID 139072582

IUPAC5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane
SMILESCc1ccc(SC(=C(Cl)Cl)C(=C2SCCOCCS2)[N+](=O)[O-])cc1
InChIInChI=1S/C15H15Cl2NO3S3/c1-10-2-4-11(5-3-10)24-13(14(16)17)12(18(19)20)15-22-8-6-21-7-9-23-15/h2-5H,6-9H2,1H3
InChIKeyBDPMBBLQCKVSJZ-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.68
Rot. Bonds4

About 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane

5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane (PubChem CID 139072582) has the molecular formula C15H15Cl2NO3S3 and a molecular weight of 424.40 g/mol. Its IUPAC name is 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane.

Molecular Properties

Compound Name5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane
PubChem CID139072582
Molecular FormulaC15H15Cl2NO3S3
Molecular Weight424.40 g/mol
Exact Mass422.96
IUPAC Name5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane
SMILESCc1ccc(SC(=C(Cl)Cl)C(=C2SCCOCCS2)[N+](=O)[O-])cc1
InChIInChI=1S/C15H15Cl2NO3S3/c1-10-2-4-11(5-3-10)24-13(14(16)17)12(18(19)20)15-22-8-6-21-7-9-23-15/h2-5H,6-9H2,1H3
InChIKeyBDPMBBLQCKVSJZ-UHFFFAOYSA-N
XLogP5.68
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.68
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'}

Analyze 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane 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 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane?
The IUPAC name of 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane (CID 139072582) is 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane.
What is the SMILES notation for 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane?
The canonical SMILES for 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane is Cc1ccc(SC(=C(Cl)Cl)C(=C2SCCOCCS2)[N+](=O)[O-])cc1.
What is the InChIKey of 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane?
The InChIKey is BDPMBBLQCKVSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3S3/c1-10-2-4-11(5-3-10)24-13(14(16)17)12(18(19)20)15-22-8-6-21-7-9-23-15/h2-5H,6-9H2,1H3.
What are the key properties of 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane?
5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane has a molecular weight of 424.40 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,4,6-oxadithiocane is sourced from PubChem (CID 139072582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).