3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol

C13H20O2S — CID 58481764

IUPAC3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol
SMILESC=S(C)(=O)c1cccc(C(C)(O)C(C)C)c1
InChIInChI=1S/C13H20O2S/c1-10(2)13(3,14)11-7-6-8-12(9-11)16(4,5)15/h6-10,14H,4H2,1-3,5H3
InChIKeyRBGRJPHONKTGAU-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.26
Rot. Bonds3

About 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol

3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol (PubChem CID 58481764) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol
PubChem CID58481764
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol
SMILESC=S(C)(=O)c1cccc(C(C)(O)C(C)C)c1
InChIInChI=1S/C13H20O2S/c1-10(2)13(3,14)11-7-6-8-12(9-11)16(4,5)15/h6-10,14H,4H2,1-3,5H3
InChIKeyRBGRJPHONKTGAU-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
CID 115025774
3-(2-iodopropan-2-yl)benzenesulfonic acid
CID 135172115
2-(3-tert-butylphenyl)sulfonylpropanoic acid
CID 70809975
(2S)-2-(3,4-dimethylphenyl)-3-methylbutan-2-ol
CID 94334038
(2S)-3-methyl-2-naphthalen-2-ylbutan-2-ol
CID 94601218
3-tert-butylbenzenesulfonate
CID 22438691
3-(2-phosphanylbutan-2-yl)benzenesulfonic acid
CID 90045602
(2S)-3-methyl-2-pyridin-2-ylbutan-2-ol
CID 162467836
sodium 3-tert-butylbenzenesulfonate
CID 176759035
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
3-methyl-2-pyridin-3-ylbutan-2-ol
CID 58641587
2-(4-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 62786947

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol?
The IUPAC name of 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol (CID 58481764) is 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol.
What is the SMILES notation for 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol?
The canonical SMILES for 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol is C=S(C)(=O)c1cccc(C(C)(O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol?
The InChIKey is RBGRJPHONKTGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-10(2)13(3,14)11-7-6-8-12(9-11)16(4,5)15/h6-10,14H,4H2,1-3,5H3.
What are the key properties of 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol?
3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol has a molecular weight of 240.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]butan-2-ol is sourced from PubChem (CID 58481764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).