1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine

C14H20ClNS — CID 114070316

IUPAC1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1SC1CCCCC1
InChIInChI=1S/C14H20ClNS/c1-16-10-11-6-5-9-13(15)14(11)17-12-7-3-2-4-8-12/h5-6,9,12,16H,2-4,7-8,10H2,1H3
InChIKeySPIRLKRKEVCIOO-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.48
Rot. Bonds4

About 1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine

1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine (PubChem CID 114070316) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine
PubChem CID114070316
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1SC1CCCCC1
InChIInChI=1S/C14H20ClNS/c1-16-10-11-6-5-9-13(15)14(11)17-12-7-3-2-4-8-12/h5-6,9,12,16H,2-4,7-8,10H2,1H3
InChIKeySPIRLKRKEVCIOO-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.48
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-cyclohexylsulfanylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine (CID 114070316) is 1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine is CNCc1cccc(Cl)c1SC1CCCCC1.
What is the InChIKey of 1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine?
The InChIKey is SPIRLKRKEVCIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-16-10-11-6-5-9-13(15)14(11)17-12-7-3-2-4-8-12/h5-6,9,12,16H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine?
1-(3-chloro-2-cyclohexylsulfanylphenyl)-N-methylmethanamine has a molecular weight of 269.84 g/mol, XLogP of 4.48, 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-cyclohexylsulfanylphenyl)-N-methylmethanamine is sourced from PubChem (CID 114070316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).