3-chloro-N-(2-methylsulfanylethyl)aniline

C9H12ClNS — CID 62581736

IUPAC3-chloro-N-(2-methylsulfanylethyl)aniline
SMILESCSCCNc1cccc(Cl)c1
InChIInChI=1S/C9H12ClNS/c1-12-6-5-11-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3
InChIKeySQHWJFICALYMFO-UHFFFAOYSA-N
MW201.72 g/mol
LogP3.11
Rot. Bonds4

About 3-chloro-N-(2-methylsulfanylethyl)aniline

3-chloro-N-(2-methylsulfanylethyl)aniline (PubChem CID 62581736) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 3-chloro-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-(2-methylsulfanylethyl)aniline
PubChem CID62581736
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name3-chloro-N-(2-methylsulfanylethyl)aniline
SMILESCSCCNc1cccc(Cl)c1
InChIInChI=1S/C9H12ClNS/c1-12-6-5-11-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3
InChIKeySQHWJFICALYMFO-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581906
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
CID 114791927
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
N-[2-(3-bromophenyl)sulfanylethyl]-3-chloroaniline
CID 63516478
N'-(3-chlorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 54806317
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 113431866
3-chloro-N-[2-(3-methylphenyl)ethyl]aniline
CID 68835949
3-bromo-N-[2-(3-chlorophenyl)sulfanylethyl]aniline
CID 63517274
3-ethyl-N-(4-methylsulfanylbutyl)aniline
CID 103087215

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 3-chloro-N-(2-methylsulfanylethyl)aniline (CID 62581736) is 3-chloro-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 3-chloro-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 3-chloro-N-(2-methylsulfanylethyl)aniline is CSCCNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methylsulfanylethyl)aniline?
The InChIKey is SQHWJFICALYMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-12-6-5-11-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3.
What are the key properties of 3-chloro-N-(2-methylsulfanylethyl)aniline?
3-chloro-N-(2-methylsulfanylethyl)aniline has a molecular weight of 201.72 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 62581736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).