2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene

C13H12ClNO2S2 — CID 10733999

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene
SMILESCCc1cc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClNO2S2/c1-2-11-7-12(15(16)17)13(19-11)18-8-9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3
InChIKeyAJFURIBXDGNQOG-UHFFFAOYSA-N
MW313.83 g/mol
LogP5.16
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene

2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene (PubChem CID 10733999) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene
PubChem CID10733999
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene
SMILESCCc1cc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClNO2S2/c1-2-11-7-12(15(16)17)13(19-11)18-8-9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3
InChIKeyAJFURIBXDGNQOG-UHFFFAOYSA-N
XLogP5.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.83
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene (CID 10733999) is 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene is CCc1cc([N+](=O)[O-])c(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene?
The InChIKey is AJFURIBXDGNQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-2-11-7-12(15(16)17)13(19-11)18-8-9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene?
2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene has a molecular weight of 313.83 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-ethyl-3-nitrothiophene is sourced from PubChem (CID 10733999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).