3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol

C17H24OS — CID 114601472

IUPAC3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(c2ccccc2C2CCC2)C1
InChIInChI=1S/C17H24OS/c1-16(2)10-17(18,12-19-11-16)15-9-4-3-8-14(15)13-6-5-7-13/h3-4,8-9,13,18H,5-7,10-12H2,1-2H3
InChIKeyWYDKBOPJKQUGRF-UHFFFAOYSA-N
MW276.44 g/mol
LogP4.30
Rot. Bonds2

About 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol

3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol (PubChem CID 114601472) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol
PubChem CID114601472
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(c2ccccc2C2CCC2)C1
InChIInChI=1S/C17H24OS/c1-16(2)10-17(18,12-19-11-16)15-9-4-3-8-14(15)13-6-5-7-13/h3-4,8-9,13,18H,5-7,10-12H2,1-2H3
InChIKeyWYDKBOPJKQUGRF-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol
CID 79946366
3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
CID 79946466
4-(2-cyclobutylphenyl)-1-ethylpiperidin-4-ol
CID 114601116
1-[2-(4-methylcyclohexyl)phenyl]cyclopropan-1-ol
CID 117332986
4-(2-cyclobutylphenyl)-1-propylpiperidin-4-ol
CID 114601118
1-(2-cyclobutylphenyl)-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429613
1-cyclohexyl-2-(1-methylcyclopentyl)benzene
CID 54179575
3-isoquinolin-5-yl-5,5-dimethylthian-3-ol
CID 79946733
1-(2-cyclobutylphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 114601039
1-(3-cyclobutylphenyl)-3,3-dimethylcyclopentan-1-ol
CID 114601509
1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid
CID 117484269
1-(2-cyclobutylphenyl)cyclopentane-1-carboxylic acid
CID 117362898

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol (CID 114601472) is 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(c2ccccc2C2CCC2)C1.
What is the InChIKey of 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol?
The InChIKey is WYDKBOPJKQUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS/c1-16(2)10-17(18,12-19-11-16)15-9-4-3-8-14(15)13-6-5-7-13/h3-4,8-9,13,18H,5-7,10-12H2,1-2H3.
What are the key properties of 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol?
3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol has a molecular weight of 276.44 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclobutylphenyl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 114601472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).