3-(4-cyclobutylphenyl)-2-methylthian-3-ol

C16H22OS — CID 116505414

IUPAC3-(4-cyclobutylphenyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)c1ccc(C2CCC2)cc1
InChIInChI=1S/C16H22OS/c1-12-16(17,10-3-11-18-12)15-8-6-14(7-9-15)13-4-2-5-13/h6-9,12-13,17H,2-5,10-11H2,1H3
InChIKeyRTJQGDVFLWWNKX-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.06
Rot. Bonds2

About 3-(4-cyclobutylphenyl)-2-methylthian-3-ol

3-(4-cyclobutylphenyl)-2-methylthian-3-ol (PubChem CID 116505414) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(4-cyclobutylphenyl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(4-cyclobutylphenyl)-2-methylthian-3-ol
PubChem CID116505414
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name3-(4-cyclobutylphenyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)c1ccc(C2CCC2)cc1
InChIInChI=1S/C16H22OS/c1-12-16(17,10-3-11-18-12)15-8-6-14(7-9-15)13-4-2-5-13/h6-9,12-13,17H,2-5,10-11H2,1H3
InChIKeyRTJQGDVFLWWNKX-UHFFFAOYSA-N
XLogP4.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(4-propylphenyl)thian-3-ol
CID 79952547
3-(4-ethoxyphenyl)-2-methylthian-3-ol
CID 79951169
1-(4-cyclobutylphenyl)-2,2-dimethylcyclohexan-1-ol
CID 116505410
2-methyl-3-(2-methylpyrazol-3-yl)thian-3-ol
CID 79951361
2-methyl-3-naphthalen-1-ylthian-3-ol
CID 79951974
4-(4-cyclobutylphenyl)-1,2-dimethylpiperidin-4-ol
CID 116505443
1-[4-(thian-4-yl)phenyl]cyclopropan-1-ol
CID 117341216
4-(4-cyclobutylphenyl)-4-hydroxycyclohexan-1-one
CID 116505390
1-(3-cyclobutylphenyl)-2-methylcyclopentan-1-ol
CID 114601384
1-(4-cyclobutylphenyl)-4-propan-2-ylcycloheptan-1-ol
CID 116505382
3-amino-1-(4-cyclobutylphenyl)cyclobutan-1-ol
CID 116505430
1-(4-cyclobutylphenyl)-3-propan-2-ylcyclohexan-1-ol
CID 107449706

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclobutylphenyl)-2-methylthian-3-ol?
The IUPAC name of 3-(4-cyclobutylphenyl)-2-methylthian-3-ol (CID 116505414) is 3-(4-cyclobutylphenyl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(4-cyclobutylphenyl)-2-methylthian-3-ol?
The canonical SMILES for 3-(4-cyclobutylphenyl)-2-methylthian-3-ol is CC1SCCCC1(O)c1ccc(C2CCC2)cc1.
What is the InChIKey of 3-(4-cyclobutylphenyl)-2-methylthian-3-ol?
The InChIKey is RTJQGDVFLWWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-12-16(17,10-3-11-18-12)15-8-6-14(7-9-15)13-4-2-5-13/h6-9,12-13,17H,2-5,10-11H2,1H3.
What are the key properties of 3-(4-cyclobutylphenyl)-2-methylthian-3-ol?
3-(4-cyclobutylphenyl)-2-methylthian-3-ol has a molecular weight of 262.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclobutylphenyl)-2-methylthian-3-ol is sourced from PubChem (CID 116505414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).