[3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol

C17H27NOS — CID 79640289

IUPAC[3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol
SMILESCCCNC1(CO)CCCC(Sc2cccc(C)c2)C1
InChIInChI=1S/C17H27NOS/c1-3-10-18-17(13-19)9-5-8-16(12-17)20-15-7-4-6-14(2)11-15/h4,6-7,11,16,18-19H,3,5,8-10,12-13H2,1-2H3
InChIKeyVYURHBOBCMMVHW-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.76
Rot. Bonds6

About [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol

[3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol (PubChem CID 79640289) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol
PubChem CID79640289
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name[3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol
SMILESCCCNC1(CO)CCCC(Sc2cccc(C)c2)C1
InChIInChI=1S/C17H27NOS/c1-3-10-18-17(13-19)9-5-8-16(12-17)20-15-7-4-6-14(2)11-15/h4,6-7,11,16,18-19H,3,5,8-10,12-13H2,1-2H3
InChIKeyVYURHBOBCMMVHW-UHFFFAOYSA-N
XLogP3.76
TPSA32.26 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 ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-chlorophenyl)sulfanyl-1-(propylamino)cyclopentyl]methanol
CID 79646307
[3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(propylamino)cyclopentyl]methanol
CID 79644489
[3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propylamino)cyclohexyl]methanol
CID 79640590
[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexyl]methanol
CID 115384268
[3-(2,5-dimethylphenoxy)-1-(propylamino)cyclohexyl]methanol
CID 79638648
[3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propylamino)cyclopentyl]methanol
CID 79647604
[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(propylamino)cyclopentyl]methanol
CID 79644289
[3-(2-bromophenyl)sulfanyl-1-(ethylamino)cyclohexyl]methanol
CID 79640217
[3-(3,4-dichlorophenyl)sulfanyl-1-(ethylamino)cyclopentyl]methanol
CID 79644568
[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(methylamino)cyclohexyl]methanol
CID 115479484
1-amino-3-(3-methylphenyl)sulfanylcyclopentane-1-carboxamide
CID 79653394
[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(propylamino)cyclopentyl]methanol
CID 115384282

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol?
The IUPAC name of [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol (CID 79640289) is [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol.
What is the SMILES notation for [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol?
The canonical SMILES for [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol is CCCNC1(CO)CCCC(Sc2cccc(C)c2)C1.
What is the InChIKey of [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol?
The InChIKey is VYURHBOBCMMVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-3-10-18-17(13-19)9-5-8-16(12-17)20-15-7-4-6-14(2)11-15/h4,6-7,11,16,18-19H,3,5,8-10,12-13H2,1-2H3.
What are the key properties of [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol?
[3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol has a molecular weight of 293.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenyl)sulfanyl-1-(propylamino)cyclohexyl]methanol is sourced from PubChem (CID 79640289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).