5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene

C14H13Cl2NO2S2 — CID 171351231

IUPAC5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene
SMILESCCCCc1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C14H13Cl2NO2S2/c1-2-3-4-10-8-12(17(18)19)14(20-10)21-13-6-5-9(15)7-11(13)16/h5-8H,2-4H2,1H3
InChIKeyNVWPLWVMYRGYCP-UHFFFAOYSA-N
MW362.30 g/mol
LogP6.46
Rot. Bonds6

About 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene

5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene (PubChem CID 171351231) has the molecular formula C14H13Cl2NO2S2 and a molecular weight of 362.30 g/mol. Its IUPAC name is 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene.

Molecular Properties

Compound Name5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene
PubChem CID171351231
Molecular FormulaC14H13Cl2NO2S2
Molecular Weight362.30 g/mol
Exact Mass360.98
IUPAC Name5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene
SMILESCCCCc1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C14H13Cl2NO2S2/c1-2-3-4-10-8-12(17(18)19)14(20-10)21-13-6-5-9(15)7-11(13)16/h5-8H,2-4H2,1H3
InChIKeyNVWPLWVMYRGYCP-UHFFFAOYSA-N
XLogP6.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.30
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-Chloro-4-nitrophenyl 2-thienyl sulphide
CID 18967579
1-[5-(2,4-Dichlorophenylsulfanyl)-4-nitro-2-thienyl]ethanone
CID 46931952
2-(4-Chloro-2-nitrophenyl)sulfanylthiophene
CID 118723745
2-(2,3-Dichlorophenyl)sulfanyl-5-ethyl-3-nitrothiophene
CID 171355866
2-(4-Chlorophenyl)sulfanyl-3-nitrothiophene
CID 2821037
5-Benzyl-2-chlor-3-nitrothiophen
CID 14943697
2-[(4-Chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene
CID 10733999
2-(2,4-Dichlorophenyl)sulfanyl-5-methylsulfonyl-3-nitro-thiophene
CID 46932146
1-[5-(2,4-Dichlorophenyl)sulfanyl-4-nitro-2-thienyl]ethanamine
CID 46932238
1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitro-2-thienyl]-N-methyl-ethanamine
CID 46932239
1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitro-2-thienyl]-N,N-dimethyl-ethanamine
CID 46932240
5-Bromo-2-(2,4-dichlorophenyl)sulfanyl-3-nitro-thiophene
CID 46932244

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene?
The IUPAC name of 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene (CID 171351231) is 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene.
What is the SMILES notation for 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene?
The canonical SMILES for 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene is CCCCc1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene?
The InChIKey is NVWPLWVMYRGYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S2/c1-2-3-4-10-8-12(17(18)19)14(20-10)21-13-6-5-9(15)7-11(13)16/h5-8H,2-4H2,1H3.
What are the key properties of 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene?
5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene has a molecular weight of 362.30 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene is sourced from PubChem (CID 171351231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).