5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline

C11H16ClNS — CID 115881982

IUPAC5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
SMILESCCSCCNc1cc(Cl)ccc1C
InChIInChI=1S/C11H16ClNS/c1-3-14-7-6-13-11-8-10(12)5-4-9(11)2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyNLTGTEPQLCBCCR-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.81
Rot. Bonds5

About 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline

5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline (PubChem CID 115881982) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
PubChem CID115881982
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
SMILESCCSCCNc1cc(Cl)ccc1C
InChIInChI=1S/C11H16ClNS/c1-3-14-7-6-13-11-8-10(12)5-4-9(11)2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyNLTGTEPQLCBCCR-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

5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline
CID 115881998
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
N-(5-chloro-2-methylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54810001
N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808537
N-(5-chloro-2-methylphenyl)-N'-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 54809835
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305
3-(5-chloro-2-methylanilino)propanethioamide
CID 82081464
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline
CID 114791937
4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline
CID 115882008
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methylaniline
CID 29273451
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline?
The IUPAC name of 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline (CID 115881982) is 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline.
What is the SMILES notation for 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline?
The canonical SMILES for 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline is CCSCCNc1cc(Cl)ccc1C.
What is the InChIKey of 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline?
The InChIKey is NLTGTEPQLCBCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-3-14-7-6-13-11-8-10(12)5-4-9(11)2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline?
5-chloro-N-(2-ethylsulfanylethyl)-2-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 5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline is sourced from PubChem (CID 115881982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).