9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone

C22H12Cl3NO3S2 — CID 157483204

IUPAC9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
SMILESC=C=C=C=C=C=C=CC(=C)Cl.CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C12H7Cl2NO3S2.C10H5Cl/c1-6(16)10-5-8(15(17)18)12(20-10)19-9-4-2-3-7(13)11(9)14;1-3-4-5-6-7-8-9-10(2)11/h2-5H,1H3;9H,1-2H2
InChIKeyCJQSUKXFFDXCBI-UHFFFAOYSA-N
MW508.84 g/mol
LogP8.17
Rot. Bonds5

About 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone

9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone (PubChem CID 157483204) has the molecular formula C22H12Cl3NO3S2 and a molecular weight of 508.84 g/mol. Its IUPAC name is 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
PubChem CID157483204
Molecular FormulaC22H12Cl3NO3S2
Molecular Weight508.84 g/mol
Exact Mass506.93
IUPAC Name9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
SMILESC=C=C=C=C=C=C=CC(=C)Cl.CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIInChI=1S/C12H7Cl2NO3S2.C10H5Cl/c1-6(16)10-5-8(15(17)18)12(20-10)19-9-4-2-3-7(13)11(9)14;1-3-4-5-6-7-8-9-10(2)11/h2-5H,1H3;9H,1-2H2
InChIKeyCJQSUKXFFDXCBI-UHFFFAOYSA-N
XLogP8.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 58.17
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophene-2-carboxylate
CID 46932330
1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 112623238
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623231
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 103525445
1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
CID 115964215
3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786108
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
1-[5-[(3-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 112623535
methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973

Frequently Asked Questions

What is the IUPAC name of 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone (CID 157483204) is 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone is C=C=C=C=C=C=C=CC(=C)Cl.CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1.
What is the InChIKey of 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
The InChIKey is CJQSUKXFFDXCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO3S2.C10H5Cl/c1-6(16)10-5-8(15(17)18)12(20-10)19-9-4-2-3-7(13)11(9)14;1-3-4-5-6-7-8-9-10(2)11/h2-5H,1H3;9H,1-2H2.
What are the key properties of 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone?
9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone has a molecular weight of 508.84 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chlorodeca-1,2,3,4,5,6,7,9-octaene;1-[5-(2,3-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 157483204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).