2-methyl-1-phenylsulfanyloxan-1-ium-4-ol

C12H17O2S+ — CID 87480226

IUPAC2-methyl-1-phenylsulfanyloxan-1-ium-4-ol
SMILESCC1CC(O)CC[O+]1Sc1ccccc1
InChIInChI=1S/C12H17O2S/c1-10-9-11(13)7-8-14(10)15-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3/q+1
InChIKeyRTJYLTQBYJBHFF-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.79
Rot. Bonds2

About 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol

2-methyl-1-phenylsulfanyloxan-1-ium-4-ol (PubChem CID 87480226) has the molecular formula C12H17O2S+ and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol.

Molecular Properties

Compound Name2-methyl-1-phenylsulfanyloxan-1-ium-4-ol
PubChem CID87480226
Molecular FormulaC12H17O2S+
Molecular Weight225.33 g/mol
Exact Mass225.09
IUPAC Name2-methyl-1-phenylsulfanyloxan-1-ium-4-ol
SMILESCC1CC(O)CC[O+]1Sc1ccccc1
InChIInChI=1S/C12H17O2S/c1-10-9-11(13)7-8-14(10)15-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3/q+1
InChIKeyRTJYLTQBYJBHFF-UHFFFAOYSA-N
XLogP2.79
TPSA22.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3R)-3-phenylsulfanylcyclohexan-1-ol
CID 11117279
trans-(1R,3R)-3-phenylcycloheptan-1-ol
CID 95376716
(2S,3R,6S)-2-methyl-6-phenylsulfanyloxan-3-ol
CID 143275725
5-phenylcyclohexane-1,3-diol
CID 14135723
3-(2-methylphenyl)cyclohexan-1-ol
CID 64513685
cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
(4-methyl-2-phenylsulfanylcyclopenten-1-yl)sulfanylbenzene
CID 24977178
(1R,5R)-2,5-dimethyl-3-phenylsulfanylcyclopent-2-en-1-ol
CID 131843099
(1R,2R,3S)-3-methyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 11644249
acetic acid;5-methyl-2-(1-phenylethyl)cyclohexan-1-ol
CID 175136847
trans-(3S,5S)-3-hydroxy-5-phenylcyclohexan-1-one
CID 13216005
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol?
The IUPAC name of 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol (CID 87480226) is 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol.
What is the SMILES notation for 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol?
The canonical SMILES for 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol is CC1CC(O)CC[O+]1Sc1ccccc1.
What is the InChIKey of 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol?
The InChIKey is RTJYLTQBYJBHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O2S/c1-10-9-11(13)7-8-14(10)15-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3/q+1.
What are the key properties of 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol?
2-methyl-1-phenylsulfanyloxan-1-ium-4-ol has a molecular weight of 225.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenylsulfanyloxan-1-ium-4-ol is sourced from PubChem (CID 87480226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).