4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline

C16H18ClNS — CID 63516800

IUPAC4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
SMILESCc1cccc(CSCCNc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H18ClNS/c1-13-3-2-4-14(11-13)12-19-10-9-18-16-7-5-15(17)6-8-16/h2-8,11,18H,9-10,12H2,1H3
InChIKeyPGLQWCGCHQNQBS-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.99
Rot. Bonds6

About 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline

4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline (PubChem CID 63516800) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
PubChem CID63516800
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
SMILESCc1cccc(CSCCNc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H18ClNS/c1-13-3-2-4-14(11-13)12-19-10-9-18-16-7-5-15(17)6-8-16/h2-8,11,18H,9-10,12H2,1H3
InChIKeyPGLQWCGCHQNQBS-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.99
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

3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63517278
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
CID 114791927
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
(2R)-2-(4-chlorophenyl)sulfanyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 30378708
N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
CID 46575169
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine
CID 55112787
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]cyclopentanamine
CID 55112789
2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
CID 62766081
3-chloro-N-[2-(3-methylphenyl)ethyl]aniline
CID 68835949
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-methylaniline
CID 114791937
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 100690360

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline (CID 63516800) is 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline is Cc1cccc(CSCCNc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline?
The InChIKey is PGLQWCGCHQNQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-13-3-2-4-14(11-13)12-19-10-9-18-16-7-5-15(17)6-8-16/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline?
4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline has a molecular weight of 291.85 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline is sourced from PubChem (CID 63516800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).