[4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine

C17H27NS — CID 81012156

IUPAC[4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(CCSc2ccccc2)C1
InChIInChI=1S/C17H27NS/c1-17(2)10-8-15(13-18)14(12-17)9-11-19-16-6-4-3-5-7-16/h3-7,14-15H,8-13,18H2,1-2H3
InChIKeySFDPGZDKVCOPEN-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.57
Rot. Bonds5

About [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine

[4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine (PubChem CID 81012156) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine
PubChem CID81012156
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name[4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(CCSc2ccccc2)C1
InChIInChI=1S/C17H27NS/c1-17(2)10-8-15(13-18)14(12-17)9-11-19-16-6-4-3-5-7-16/h3-7,14-15H,8-13,18H2,1-2H3
InChIKeySFDPGZDKVCOPEN-UHFFFAOYSA-N
XLogP4.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine?
The IUPAC name of [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine (CID 81012156) is [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine.
What is the SMILES notation for [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine?
The canonical SMILES for [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine is CC1(C)CCC(CN)C(CCSc2ccccc2)C1.
What is the InChIKey of [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine?
The InChIKey is SFDPGZDKVCOPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-17(2)10-8-15(13-18)14(12-17)9-11-19-16-6-4-3-5-7-16/h3-7,14-15H,8-13,18H2,1-2H3.
What are the key properties of [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine?
[4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine has a molecular weight of 277.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-2-(2-phenylsulfanylethyl)cyclohexyl]methanamine is sourced from PubChem (CID 81012156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).