3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline

C11H16ClNS — CID 115881998

IUPAC3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline
SMILESCCSCCNc1ccc(C)c(Cl)c1
InChIInChI=1S/C11H16ClNS/c1-3-14-7-6-13-10-5-4-9(2)11(12)8-10/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyWZVHYUKZMURNBP-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.81
Rot. Bonds5

About 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline

3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline (PubChem CID 115881998) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline
PubChem CID115881998
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline
SMILESCCSCCNc1ccc(C)c(Cl)c1
InChIInChI=1S/C11H16ClNS/c1-3-14-7-6-13-10-5-4-9(2)11(12)8-10/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyWZVHYUKZMURNBP-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 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 ≤ 53.81
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

4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline
CID 115882008
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline
CID 115882001
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
N'-(3-chloro-4-methylphenyl)butane-1,4-diamine
CID 94256638
3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline
CID 107573015
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
2-(3-chloro-4-methylanilino)ethanesulfonamide
CID 114384702
3-chloro-N-[(4-chloro-2-methylphenyl)methyl]-4-methylaniline
CID 114075337
3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline
CID 61491572
N-benzyl-3-chloro-4-methylaniline
CID 18778604

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline?
The IUPAC name of 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline (CID 115881998) is 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline.
What is the SMILES notation for 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline?
The canonical SMILES for 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline is CCSCCNc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline?
The InChIKey is WZVHYUKZMURNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-3-14-7-6-13-10-5-4-9(2)11(12)8-10/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline?
3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline has a molecular weight of 229.78 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline is sourced from PubChem (CID 115881998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).