1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine

C15H16ClNS — CID 114070314

IUPAC1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1Sc1ccccc1C
InChIInChI=1S/C15H16ClNS/c1-11-6-3-4-9-14(11)18-15-12(10-17-2)7-5-8-13(15)16/h3-9,17H,10H2,1-2H3
InChIKeyMQNZHHDACDNESS-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.52
Rot. Bonds4

About 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine

1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine (PubChem CID 114070314) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine
PubChem CID114070314
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1Sc1ccccc1C
InChIInChI=1S/C15H16ClNS/c1-11-6-3-4-9-14(11)18-15-12(10-17-2)7-5-8-13(15)16/h3-9,17H,10H2,1-2H3
InChIKeyMQNZHHDACDNESS-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine (CID 114070314) is 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine is CNCc1cccc(Cl)c1Sc1ccccc1C.
What is the InChIKey of 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine?
The InChIKey is MQNZHHDACDNESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-11-6-3-4-9-14(11)18-15-12(10-17-2)7-5-8-13(15)16/h3-9,17H,10H2,1-2H3.
What are the key properties of 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine?
1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine has a molecular weight of 277.82 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine is sourced from PubChem (CID 114070314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).