3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline

C13H20ClNOS — CID 54956414

IUPAC3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1ccc(N)cc1Cl
InChIInChI=1S/C13H20ClNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyFYRVMCAOURAALM-UHFFFAOYSA-N
MW273.83 g/mol
LogP4.08
Rot. Bonds7

About 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline

3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline (PubChem CID 54956414) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
PubChem CID54956414
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
SMILESCC(C)CCOCCSc1ccc(N)cc1Cl
InChIInChI=1S/C13H20ClNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyFYRVMCAOURAALM-UHFFFAOYSA-N
XLogP4.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956362
3-chloro-4-(4-methylpentylsulfanyl)aniline
CID 83159114
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
4-butylsulfanyl-3-chloroaniline
CID 43305432
6-[2-(3-methylbutoxy)ethylsulfanyl]pyridin-3-amine
CID 61484590
3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline
CID 81182642
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115
3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
CID 115875560
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903
5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
3-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626603

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline (CID 54956414) is 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline is CC(C)CCOCCSc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
The InChIKey is FYRVMCAOURAALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-10(2)5-6-16-7-8-17-13-4-3-11(15)9-12(13)14/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline?
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline has a molecular weight of 273.83 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 54956414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).