3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol

C16H24OS — CID 79947093

IUPAC3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol
SMILESCCc1ccc(CC2(O)CSCC(C)(C)C2)cc1
InChIInChI=1S/C16H24OS/c1-4-13-5-7-14(8-6-13)9-16(17)10-15(2,3)11-18-12-16/h5-8,17H,4,9-12H2,1-3H3
InChIKeyHCWDQRINXXIMTQ-UHFFFAOYSA-N
MW264.43 g/mol
LogP3.69
Rot. Bonds3

About 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol

3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol (PubChem CID 79947093) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol
PubChem CID79947093
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol
SMILESCCc1ccc(CC2(O)CSCC(C)(C)C2)cc1
InChIInChI=1S/C16H24OS/c1-4-13-5-7-14(8-6-13)9-16(17)10-15(2,3)11-18-12-16/h5-8,17H,4,9-12H2,1-3H3
InChIKeyHCWDQRINXXIMTQ-UHFFFAOYSA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol
CID 79947185
3-[(3,5-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
CID 105402645
3-(furan-3-ylmethyl)-5,5-dimethylthian-3-ol
CID 83173181
3-[(2-amino-4-pyridinyl)methyl]-5,5-dimethylthian-3-ol
CID 79947377
3-[(2,4-difluorophenyl)methyl]-5,5-dimethylthian-3-ol
CID 79946811
3-(hydroxymethyl)-5,5-dimethylthian-3-ol
CID 82713156
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5,5-dimethylthian-3-ol
CID 79946645
1-[(4-iodophenyl)methyl]-3,3-dimethylcyclopentan-1-ol
CID 80699119
1-[(4-chlorophenyl)methyl]-3,3-dimethylcyclopentan-1-ol
CID 80699934
1-[(4-bromophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-ol
CID 112682706
3-[(1-cyclohexylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol
CID 79954321
3-(aminomethyl)-N-(4-ethylphenyl)-N,5,5-trimethylthian-3-amine
CID 79958677

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol?
The IUPAC name of 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol (CID 79947093) is 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol is CCc1ccc(CC2(O)CSCC(C)(C)C2)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol?
The InChIKey is HCWDQRINXXIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-4-13-5-7-14(8-6-13)9-16(17)10-15(2,3)11-18-12-16/h5-8,17H,4,9-12H2,1-3H3.
What are the key properties of 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol?
3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol has a molecular weight of 264.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methyl]-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79947093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).