1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol

C14H19ClO2S — CID 105092179

IUPAC1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol
SMILESCOc1ccc(Cl)cc1C(O)CC1CCSCC1
InChIInChI=1S/C14H19ClO2S/c1-17-14-3-2-11(15)9-12(14)13(16)8-10-4-6-18-7-5-10/h2-3,9-10,13,16H,4-8H2,1H3
InChIKeyOSAZSHOCKAVTQW-UHFFFAOYSA-N
MW286.82 g/mol
LogP3.92
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol

1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol (PubChem CID 105092179) has the molecular formula C14H19ClO2S and a molecular weight of 286.82 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol
PubChem CID105092179
Molecular FormulaC14H19ClO2S
Molecular Weight286.82 g/mol
Exact Mass286.08
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol
SMILESCOc1ccc(Cl)cc1C(O)CC1CCSCC1
InChIInChI=1S/C14H19ClO2S/c1-17-14-3-2-11(15)9-12(14)13(16)8-10-4-6-18-7-5-10/h2-3,9-10,13,16H,4-8H2,1H3
InChIKeyOSAZSHOCKAVTQW-UHFFFAOYSA-N
XLogP3.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 105089308
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(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclopropylethanol
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(1S)-1-(5-chloro-2-methoxyphenyl)-2-cyclopropylethanamine;hydrochloride
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1-(3-fluoro-4-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
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1-(5-chloro-2-methylphenyl)-2-cyclobutylethanol
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(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol
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2-(thian-4-yl)-1-(2,4,5-trimethylphenyl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol (CID 105092179) is 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol is COc1ccc(Cl)cc1C(O)CC1CCSCC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol?
The InChIKey is OSAZSHOCKAVTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2S/c1-17-14-3-2-11(15)9-12(14)13(16)8-10-4-6-18-7-5-10/h2-3,9-10,13,16H,4-8H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol?
1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol has a molecular weight of 286.82 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol is sourced from PubChem (CID 105092179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).