4-[2-(2-methylpropylsulfanyl)ethyl]aniline

C12H19NS — CID 43519820

IUPAC4-[2-(2-methylpropylsulfanyl)ethyl]aniline
SMILESCC(C)CSCCc1ccc(N)cc1
InChIInChI=1S/C12H19NS/c1-10(2)9-14-8-7-11-3-5-12(13)6-4-11/h3-6,10H,7-9,13H2,1-2H3
InChIKeyMDYPMSKNIYNEPN-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.20
Rot. Bonds5

About 4-[2-(2-methylpropylsulfanyl)ethyl]aniline

4-[2-(2-methylpropylsulfanyl)ethyl]aniline (PubChem CID 43519820) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-[2-(2-methylpropylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(2-methylpropylsulfanyl)ethyl]aniline
PubChem CID43519820
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-[2-(2-methylpropylsulfanyl)ethyl]aniline
SMILESCC(C)CSCCc1ccc(N)cc1
InChIInChI=1S/C12H19NS/c1-10(2)9-14-8-7-11-3-5-12(13)6-4-11/h3-6,10H,7-9,13H2,1-2H3
InChIKeyMDYPMSKNIYNEPN-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(2-methylpropylsulfanyl)ethyl]aniline 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 4-[2-(2-methylpropylsulfanyl)ethyl]aniline?
The IUPAC name of 4-[2-(2-methylpropylsulfanyl)ethyl]aniline (CID 43519820) is 4-[2-(2-methylpropylsulfanyl)ethyl]aniline.
What is the SMILES notation for 4-[2-(2-methylpropylsulfanyl)ethyl]aniline?
The canonical SMILES for 4-[2-(2-methylpropylsulfanyl)ethyl]aniline is CC(C)CSCCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(2-methylpropylsulfanyl)ethyl]aniline?
The InChIKey is MDYPMSKNIYNEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10(2)9-14-8-7-11-3-5-12(13)6-4-11/h3-6,10H,7-9,13H2,1-2H3.
What are the key properties of 4-[2-(2-methylpropylsulfanyl)ethyl]aniline?
4-[2-(2-methylpropylsulfanyl)ethyl]aniline has a molecular weight of 209.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropylsulfanyl)ethyl]aniline is sourced from PubChem (CID 43519820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).