1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine

C16H18ClNS — CID 114864628

IUPAC1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1SCc1ccccc1C
InChIInChI=1S/C16H18ClNS/c1-12-5-3-4-6-14(12)11-19-16-9-15(17)8-7-13(16)10-18-2/h3-9,18H,10-11H2,1-2H3
InChIKeyOMZUFOLJQSYOFT-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.66
Rot. Bonds5

About 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine

1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine (PubChem CID 114864628) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
PubChem CID114864628
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1SCc1ccccc1C
InChIInChI=1S/C16H18ClNS/c1-12-5-3-4-6-14(12)11-19-16-9-15(17)8-7-13(16)10-18-2/h3-9,18H,10-11H2,1-2H3
InChIKeyOMZUFOLJQSYOFT-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 114863888
1-[3-fluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 63809369
1-[5-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine
CID 114864440
1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 114863931
1-[2-(3-chlorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 63808082
1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114865064
4-chloro-2-[(2-methylphenyl)methyl]aniline
CID 105490375
N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809353
1-[4-chloro-2-(oxetan-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114865006
1-(2,4-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839755

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine (CID 114864628) is 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine is CNCc1ccc(Cl)cc1SCc1ccccc1C.
What is the InChIKey of 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is OMZUFOLJQSYOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-12-5-3-4-6-14(12)11-19-16-9-15(17)8-7-13(16)10-18-2/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine?
1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 291.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 114864628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).