5-(butylsulfanylmethyl)-2-chloroaniline

C11H16ClNS — CID 43615730

IUPAC5-(butylsulfanylmethyl)-2-chloroaniline
SMILESCCCCSCc1ccc(Cl)c(N)c1
InChIInChI=1S/C11H16ClNS/c1-2-3-6-14-8-9-4-5-10(12)11(13)7-9/h4-5,7H,2-3,6,8,13H2,1H3
InChIKeyNZBWRGDASIKPPX-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.96
Rot. Bonds5

About 5-(butylsulfanylmethyl)-2-chloroaniline

5-(butylsulfanylmethyl)-2-chloroaniline (PubChem CID 43615730) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 5-(butylsulfanylmethyl)-2-chloroaniline.

Molecular Properties

Compound Name5-(butylsulfanylmethyl)-2-chloroaniline
PubChem CID43615730
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name5-(butylsulfanylmethyl)-2-chloroaniline
SMILESCCCCSCc1ccc(Cl)c(N)c1
InChIInChI=1S/C11H16ClNS/c1-2-3-6-14-8-9-4-5-10(12)11(13)7-9/h4-5,7H,2-3,6,8,13H2,1H3
InChIKeyNZBWRGDASIKPPX-UHFFFAOYSA-N
XLogP3.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-(butylsulfanylmethyl)-2-chloroaniline 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 5-(butylsulfanylmethyl)-2-chloroaniline?
The IUPAC name of 5-(butylsulfanylmethyl)-2-chloroaniline (CID 43615730) is 5-(butylsulfanylmethyl)-2-chloroaniline.
What is the SMILES notation for 5-(butylsulfanylmethyl)-2-chloroaniline?
The canonical SMILES for 5-(butylsulfanylmethyl)-2-chloroaniline is CCCCSCc1ccc(Cl)c(N)c1.
What is the InChIKey of 5-(butylsulfanylmethyl)-2-chloroaniline?
The InChIKey is NZBWRGDASIKPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-2-3-6-14-8-9-4-5-10(12)11(13)7-9/h4-5,7H,2-3,6,8,13H2,1H3.
What are the key properties of 5-(butylsulfanylmethyl)-2-chloroaniline?
5-(butylsulfanylmethyl)-2-chloroaniline has a molecular weight of 229.78 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfanylmethyl)-2-chloroaniline is sourced from PubChem (CID 43615730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).