2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol

C20H31OS+ — CID 163987340

IUPAC2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol
SMILESCC([S+]1CCCC1)C(C)(O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H31OS/c1-16(22-14-6-7-15-22)20(2,21)19-12-10-18(11-13-19)17-8-4-3-5-9-17/h10-13,16-17,21H,3-9,14-15H2,1-2H3/q+1
InChIKeyTXMPNYGGDKLNQN-UHFFFAOYSA-N
MW319.53 g/mol
LogP4.74
Rot. Bonds4

About 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol

2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol (PubChem CID 163987340) has the molecular formula C20H31OS+ and a molecular weight of 319.53 g/mol. Its IUPAC name is 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol
PubChem CID163987340
Molecular FormulaC20H31OS+
Molecular Weight319.53 g/mol
Exact Mass319.21
IUPAC Name2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol
SMILESCC([S+]1CCCC1)C(C)(O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H31OS/c1-16(22-14-6-7-15-22)20(2,21)19-12-10-18(11-13-19)17-8-4-3-5-9-17/h10-13,16-17,21H,3-9,14-15H2,1-2H3/q+1
InChIKeyTXMPNYGGDKLNQN-UHFFFAOYSA-N
XLogP4.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-4-(1,1-difluoro-2-methylpropyl)benzene
CID 116841385
3-(4-cyclohexylphenyl)-3-methylbutan-2-one
CID 82294466
1-cyclohexyl-4-(2-hydroperoxypropan-2-yl)benzene
CID 24843348
2-(4-cyclobutylphenyl)-3,3-dimethylbutan-2-ol
CID 116505450
1-amino-1-(4-cyclohexylphenyl)-2-methylpropan-2-ol
CID 116942075
1-cyclohexyl-4-(1,1,2,2-tetrafluoroethyl)benzene
CID 23236608
2-(4-cyclobutylphenyl)butan-2-ol
CID 116505233
1-amino-2-(4-cyclobutylphenyl)propan-2-ol
CID 116505464
2-(4-cyclobutylphenyl)-2-hydroxypropanal
CID 116505401
1-(4-cyclopropylphenyl)ethane-1,1-diol
CID 91219710
3-(4-cyclobutylphenyl)-2-methylbutan-2-ol
CID 123497840
4-[1-(4-cyclobutylphenyl)-1-hydroxyethyl]phenol
CID 116505479

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol?
The IUPAC name of 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol (CID 163987340) is 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol.
What is the SMILES notation for 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol?
The canonical SMILES for 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol is CC([S+]1CCCC1)C(C)(O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol?
The InChIKey is TXMPNYGGDKLNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31OS/c1-16(22-14-6-7-15-22)20(2,21)19-12-10-18(11-13-19)17-8-4-3-5-9-17/h10-13,16-17,21H,3-9,14-15H2,1-2H3/q+1.
What are the key properties of 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol?
2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol has a molecular weight of 319.53 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylphenyl)-3-(thiolan-1-ium-1-yl)butan-2-ol is sourced from PubChem (CID 163987340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).