1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol

C15H21ClO2S — CID 105089308

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
SMILESCOc1ccc(Cl)cc1CC(O)CC1CCSCC1
InChIInChI=1S/C15H21ClO2S/c1-18-15-3-2-13(16)9-12(15)10-14(17)8-11-4-6-19-7-5-11/h2-3,9,11,14,17H,4-8,10H2,1H3
InChIKeyQPDYQCSUEKDZAJ-UHFFFAOYSA-N
MW300.85 g/mol
LogP3.79
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol

1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol (PubChem CID 105089308) has the molecular formula C15H21ClO2S and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
PubChem CID105089308
Molecular FormulaC15H21ClO2S
Molecular Weight300.85 g/mol
Exact Mass300.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
SMILESCOc1ccc(Cl)cc1CC(O)CC1CCSCC1
InChIInChI=1S/C15H21ClO2S/c1-18-15-3-2-13(16)9-12(15)10-14(17)8-11-4-6-19-7-5-11/h2-3,9,11,14,17H,4-8,10H2,1H3
InChIKeyQPDYQCSUEKDZAJ-UHFFFAOYSA-N
XLogP3.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol
CID 105092179
1-(3-fluoro-4-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
CID 105084457
1-(5-bromo-2-methoxyphenyl)-3-cyclobutylpropan-2-ol
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1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 62608604
2-(5-chloro-2-methoxyphenyl)-1-(thiolan-2-yl)ethanol
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1-(3-chlorophenyl)-3-(thian-4-yl)propan-2-ol
CID 105076726
N-[2-(5-chloro-2-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105137354
1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
CID 105377602
1-(5-chloro-2-methoxyphenyl)-4-methylsulfanylbutan-2-ol
CID 65148808
1-(2,3-dichlorophenyl)-3-(thian-4-yl)propan-2-ol
CID 107312531
1-(5-chloro-2-methoxyphenyl)-5-methoxypentan-2-ol
CID 65091964
2-(5-chloro-2-methoxyphenyl)-1-(4-propylcyclohexyl)ethanamine
CID 65423175

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol (CID 105089308) is 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol is COc1ccc(Cl)cc1CC(O)CC1CCSCC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol?
The InChIKey is QPDYQCSUEKDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2S/c1-18-15-3-2-13(16)9-12(15)10-14(17)8-11-4-6-19-7-5-11/h2-3,9,11,14,17H,4-8,10H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol?
1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol has a molecular weight of 300.85 g/mol, XLogP of 3.79, 5 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)-3-(thian-4-yl)propan-2-ol is sourced from PubChem (CID 105089308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).