1-butylsulfanyl-2-chloro-4-nitrobenzene

C10H12ClNO2S — CID 18543542

IUPAC1-butylsulfanyl-2-chloro-4-nitrobenzene
SMILESCCCCSc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClNO2S/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6H2,1H3
InChIKeyMCDOADUSEVWUIQ-UHFFFAOYSA-N
MW245.73 g/mol
LogP4.14
Rot. Bonds5

About 1-butylsulfanyl-2-chloro-4-nitrobenzene

1-butylsulfanyl-2-chloro-4-nitrobenzene (PubChem CID 18543542) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 1-butylsulfanyl-2-chloro-4-nitrobenzene.

Molecular Properties

Compound Name1-butylsulfanyl-2-chloro-4-nitrobenzene
PubChem CID18543542
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name1-butylsulfanyl-2-chloro-4-nitrobenzene
SMILESCCCCSc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClNO2S/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6H2,1H3
InChIKeyMCDOADUSEVWUIQ-UHFFFAOYSA-N
XLogP4.14
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-butylsulfanyl-2-chloro-4-nitrobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2-chloro-4-nitrobenzene?
The IUPAC name of 1-butylsulfanyl-2-chloro-4-nitrobenzene (CID 18543542) is 1-butylsulfanyl-2-chloro-4-nitrobenzene.
What is the SMILES notation for 1-butylsulfanyl-2-chloro-4-nitrobenzene?
The canonical SMILES for 1-butylsulfanyl-2-chloro-4-nitrobenzene is CCCCSc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-butylsulfanyl-2-chloro-4-nitrobenzene?
The InChIKey is MCDOADUSEVWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-butylsulfanyl-2-chloro-4-nitrobenzene?
1-butylsulfanyl-2-chloro-4-nitrobenzene has a molecular weight of 245.73 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2-chloro-4-nitrobenzene is sourced from PubChem (CID 18543542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).