[1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol

C14H21NO3S2 — CID 79640280

IUPAC[1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol
SMILESCS(=O)(=O)c1ccc(SC2CCCC(N)(CO)C2)cc1
InChIInChI=1S/C14H21NO3S2/c1-20(17,18)13-6-4-11(5-7-13)19-12-3-2-8-14(15,9-12)10-16/h4-7,12,16H,2-3,8-10,15H2,1H3
InChIKeyOSOVATOOAQZTMA-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.81
Rot. Bonds4

About [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol

[1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol (PubChem CID 79640280) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol
PubChem CID79640280
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name[1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol
SMILESCS(=O)(=O)c1ccc(SC2CCCC(N)(CO)C2)cc1
InChIInChI=1S/C14H21NO3S2/c1-20(17,18)13-6-4-11(5-7-13)19-12-3-2-8-14(15,9-12)10-16/h4-7,12,16H,2-3,8-10,15H2,1H3
InChIKeyOSOVATOOAQZTMA-UHFFFAOYSA-N
XLogP1.81
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexyl]methanol
CID 79640365
trans-(1R,2R)-2-(4-methylsulfonylphenyl)sulfanylcyclopentan-1-ol
CID 102735746
N-methyl-3-(4-methylsulfonylphenyl)sulfanylcyclopentan-1-amine
CID 64723286
[2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropyl]methanol
CID 67084525
1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79654079
2-(1-aminocyclopentyl)-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 64679463
1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide
CID 79635583
[1-(4-methylsulfonylanilino)cyclopentyl]methanol
CID 55082586
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanol
CID 63836085
1-amino-3-(3,4-dichlorophenyl)sulfanylcyclohexane-1-carboxamide
CID 79635792
2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 67084449
3-cyclohexyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 67084454

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol?
The IUPAC name of [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol (CID 79640280) is [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol.
What is the SMILES notation for [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol?
The canonical SMILES for [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol is CS(=O)(=O)c1ccc(SC2CCCC(N)(CO)C2)cc1.
What is the InChIKey of [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol?
The InChIKey is OSOVATOOAQZTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-20(17,18)13-6-4-11(5-7-13)19-12-3-2-8-14(15,9-12)10-16/h4-7,12,16H,2-3,8-10,15H2,1H3.
What are the key properties of [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol?
[1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol has a molecular weight of 315.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(4-methylsulfonylphenyl)sulfanylcyclohexyl]methanol is sourced from PubChem (CID 79640280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).