2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine

C15H23NS — CID 62721341

IUPAC2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine
SMILESCC1CCCC(SC(CN)c2ccccc2)C1
InChIInChI=1S/C15H23NS/c1-12-6-5-9-14(10-12)17-15(11-16)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11,16H2,1H3
InChIKeyQNGBFUDCSJJEGF-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.00
Rot. Bonds4

About 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine

2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine (PubChem CID 62721341) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine
PubChem CID62721341
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine
SMILESCC1CCCC(SC(CN)c2ccccc2)C1
InChIInChI=1S/C15H23NS/c1-12-6-5-9-14(10-12)17-15(11-16)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11,16H2,1H3
InChIKeyQNGBFUDCSJJEGF-UHFFFAOYSA-N
XLogP4.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine?
The IUPAC name of 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine (CID 62721341) is 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine.
What is the SMILES notation for 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine?
The canonical SMILES for 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine is CC1CCCC(SC(CN)c2ccccc2)C1.
What is the InChIKey of 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine?
The InChIKey is QNGBFUDCSJJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-12-6-5-9-14(10-12)17-15(11-16)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11,16H2,1H3.
What are the key properties of 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine?
2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine has a molecular weight of 249.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine is sourced from PubChem (CID 62721341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).