1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol

C17H27NOS — CID 116696101

IUPAC1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol
SMILESCC1CCCC(SCCC(O)(CN)c2ccccc2)C1
InChIInChI=1S/C17H27NOS/c1-14-6-5-9-16(12-14)20-11-10-17(19,13-18)15-7-3-2-4-8-15/h2-4,7-8,14,16,19H,5-6,9-13,18H2,1H3
InChIKeyHLEIBKJVMJVNDU-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.53
Rot. Bonds6

About 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol

1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol (PubChem CID 116696101) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol.

Molecular Properties

Compound Name1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol
PubChem CID116696101
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol
SMILESCC1CCCC(SCCC(O)(CN)c2ccccc2)C1
InChIInChI=1S/C17H27NOS/c1-14-6-5-9-16(12-14)20-11-10-17(19,13-18)15-7-3-2-4-8-15/h2-4,7-8,14,16,19H,5-6,9-13,18H2,1H3
InChIKeyHLEIBKJVMJVNDU-UHFFFAOYSA-N
XLogP3.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(3-methylcyclohexyl)sulfanylethanamine
CID 62720496
1-amino-2-phenyl-4-phenylsulfanylbutan-2-ol
CID 116696162
4-cyclohexylsulfanyl-2-(methylamino)-2-phenylbutanamide
CID 116694645
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-amino-2-phenylbutan-2-ol
CID 116695944
1-amino-4-(2-cyclobutylethoxy)-2-phenylbutan-2-ol
CID 106206889
3-chloro-1-(3-methylcyclohexyl)-1-phenylpropan-1-ol
CID 116696284
4-cyclopentylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695614
5-(3-methylcyclohexyl)sulfanylpentan-1-amine
CID 62721729
2-(3-methylcyclohexyl)sulfanyl-2-phenylethanamine
CID 62721341
1-amino-4-[methyl-[(2-methylcyclopropyl)methyl]amino]-2-phenylbutan-2-ol
CID 116695860
3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62721555
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 62721377

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol?
The IUPAC name of 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol (CID 116696101) is 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol.
What is the SMILES notation for 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol?
The canonical SMILES for 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol is CC1CCCC(SCCC(O)(CN)c2ccccc2)C1.
What is the InChIKey of 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol?
The InChIKey is HLEIBKJVMJVNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-14-6-5-9-16(12-14)20-11-10-17(19,13-18)15-7-3-2-4-8-15/h2-4,7-8,14,16,19H,5-6,9-13,18H2,1H3.
What are the key properties of 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol?
1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol has a molecular weight of 293.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3-methylcyclohexyl)sulfanyl-2-phenylbutan-2-ol is sourced from PubChem (CID 116696101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).