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

C13H11Cl2NO3S2 — CID 92886319

IUPAC(2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane
SMILESCc1ccc(SC(=C(Cl)Cl)/C(=C2/OCCS2)[N+](=O)[O-])cc1
InChIInChI=1S/C13H11Cl2NO3S2/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/b13-10+
InChIKeySSCNWUYNCDFPFD-JLHYYAGUSA-N
MW364.28 g/mol
LogP4.94
Rot. Bonds4

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

(2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane (PubChem CID 92886319) has the molecular formula C13H11Cl2NO3S2 and a molecular weight of 364.28 g/mol. Its IUPAC name is (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane.

Molecular Properties

Compound Name(2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane
PubChem CID92886319
Molecular FormulaC13H11Cl2NO3S2
Molecular Weight364.28 g/mol
Exact Mass362.96
IUPAC Name(2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane
SMILESCc1ccc(SC(=C(Cl)Cl)/C(=C2/OCCS2)[N+](=O)[O-])cc1
InChIInChI=1S/C13H11Cl2NO3S2/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/b13-10+
InChIKeySSCNWUYNCDFPFD-JLHYYAGUSA-N
XLogP4.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.94
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 (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane?
The IUPAC name of (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane (CID 92886319) is (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane.
What is the SMILES notation for (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane?
The canonical SMILES for (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane is Cc1ccc(SC(=C(Cl)Cl)/C(=C2/OCCS2)[N+](=O)[O-])cc1.
What is the InChIKey of (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane?
The InChIKey is SSCNWUYNCDFPFD-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S2/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/b13-10+.
What are the key properties of (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane?
(2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane has a molecular weight of 364.28 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3,3-dichloro-2-(4-methylphenyl)sulfanyl-1-nitroprop-2-enylidene]-1,3-oxathiolane is sourced from PubChem (CID 92886319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).