1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine

C15H16ClNS — CID 114070256

IUPAC1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1SCc1ccccc1
InChIInChI=1S/C15H16ClNS/c1-17-10-13-8-5-9-14(16)15(13)18-11-12-6-3-2-4-7-12/h2-9,17H,10-11H2,1H3
InChIKeyAUPFUYAWOSVUCO-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.35
Rot. Bonds5

About 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine

1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine (PubChem CID 114070256) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine
PubChem CID114070256
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1SCc1ccccc1
InChIInChI=1S/C15H16ClNS/c1-17-10-13-8-5-9-14(16)15(13)18-11-12-6-3-2-4-7-12/h2-9,17H,10-11H2,1H3
InChIKeyAUPFUYAWOSVUCO-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine (CID 114070256) is 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine is CNCc1cccc(Cl)c1SCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine?
The InChIKey is AUPFUYAWOSVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-17-10-13-8-5-9-14(16)15(13)18-11-12-6-3-2-4-7-12/h2-9,17H,10-11H2,1H3.
What are the key properties of 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine?
1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine has a molecular weight of 277.82 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-3-chlorophenyl)-N-methylmethanamine is sourced from PubChem (CID 114070256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).