2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane

C13H11Cl2NO2S3 — CID 5236687

IUPAC2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane
SMILESO=[N+]([O-])C(=C1SCCS1)C(SCc1ccccc1)=C(Cl)Cl
InChIInChI=1S/C13H11Cl2NO2S3/c14-12(15)11(21-8-9-4-2-1-3-5-9)10(16(17)18)13-19-6-7-20-13/h1-5H,6-8H2
InChIKeyYQAWXJJXHAXEEE-UHFFFAOYSA-N
MW380.34 g/mol
LogP5.49
Rot. Bonds5

About 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane

2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane (PubChem CID 5236687) has the molecular formula C13H11Cl2NO2S3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane
PubChem CID5236687
Molecular FormulaC13H11Cl2NO2S3
Molecular Weight380.34 g/mol
Exact Mass378.93
IUPAC Name2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane
SMILESO=[N+]([O-])C(=C1SCCS1)C(SCc1ccccc1)=C(Cl)Cl
InChIInChI=1S/C13H11Cl2NO2S3/c14-12(15)11(21-8-9-4-2-1-3-5-9)10(16(17)18)13-19-6-7-20-13/h1-5H,6-8H2
InChIKeyYQAWXJJXHAXEEE-UHFFFAOYSA-N
XLogP5.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.34
LogP ≤ 55.49
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-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane?
The IUPAC name of 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane (CID 5236687) is 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane.
What is the SMILES notation for 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane?
The canonical SMILES for 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane is O=[N+]([O-])C(=C1SCCS1)C(SCc1ccccc1)=C(Cl)Cl.
What is the InChIKey of 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane?
The InChIKey is YQAWXJJXHAXEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S3/c14-12(15)11(21-8-9-4-2-1-3-5-9)10(16(17)18)13-19-6-7-20-13/h1-5H,6-8H2.
What are the key properties of 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane?
2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane has a molecular weight of 380.34 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-3,3-dichloro-1-nitroprop-2-enylidene)-1,3-dithiolane is sourced from PubChem (CID 5236687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).