3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol

C15H22O2S — CID 79955357

IUPAC3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol
SMILESCCOc1ccc(C2(O)CSCCC2(C)C)cc1
InChIInChI=1S/C15H22O2S/c1-4-17-13-7-5-12(6-8-13)15(16)11-18-10-9-14(15,2)3/h5-8,16H,4,9-11H2,1-3H3
InChIKeyDUWVQKDUBPHUMY-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.44
Rot. Bonds3

About 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol

3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol (PubChem CID 79955357) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol
PubChem CID79955357
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol
SMILESCCOc1ccc(C2(O)CSCCC2(C)C)cc1
InChIInChI=1S/C15H22O2S/c1-4-17-13-7-5-12(6-8-13)15(16)11-18-10-9-14(15,2)3/h5-8,16H,4,9-11H2,1-3H3
InChIKeyDUWVQKDUBPHUMY-UHFFFAOYSA-N
XLogP3.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethylphenyl)-4,4-dimethylthian-3-ol
CID 79956070
2,2-dimethyl-1-(4-propoxyphenyl)cyclohexan-1-ol
CID 79853464
1-(4-ethoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 83701496
1-(3-ethoxyphenyl)-2,2-dimethylcyclohexan-1-ol;hydrochloride
CID 67640778
3-(4-ethoxyphenyl)-2-methylthian-3-ol
CID 79951169
1-(4-ethoxyphenyl)-2-methylcyclopropan-1-ol
CID 79332202
1-(4-ethoxyphenyl)-4-methylcyclohexan-1-ol
CID 62788999
3-(4-ethoxyphenyl)-2,2,3-trimethylpyrrolidine
CID 55063190
2-(4-ethoxyphenyl)-2-methyl-1,3-dioxolane
CID 82126602
[4-(4-ethoxyphenyl)-1-methylpiperidin-4-yl]methanol
CID 82087200
4,4-dimethyl-3-(2,3,4-trifluorophenyl)thian-3-ol
CID 79956068
2-(4-ethoxyphenyl)-2-methylpyrrolidine
CID 66467822

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol?
The IUPAC name of 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol (CID 79955357) is 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol is CCOc1ccc(C2(O)CSCCC2(C)C)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol?
The InChIKey is DUWVQKDUBPHUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-4-17-13-7-5-12(6-8-13)15(16)11-18-10-9-14(15,2)3/h5-8,16H,4,9-11H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol?
3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol has a molecular weight of 266.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79955357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).