3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol

C13H17ClO2S — CID 117237859

IUPAC3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol
SMILESOCC(COc1cccc(Cl)c1)C1CCSC1
InChIInChI=1S/C13H17ClO2S/c14-12-2-1-3-13(6-12)16-8-11(7-15)10-4-5-17-9-10/h1-3,6,10-11,15H,4-5,7-9H2
InChIKeyKTJOTDASTDACGG-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.08
Rot. Bonds5

About 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol

3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol (PubChem CID 117237859) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol
PubChem CID117237859
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol
SMILESOCC(COc1cccc(Cl)c1)C1CCSC1
InChIInChI=1S/C13H17ClO2S/c14-12-2-1-3-13(6-12)16-8-11(7-15)10-4-5-17-9-10/h1-3,6,10-11,15H,4-5,7-9H2
InChIKeyKTJOTDASTDACGG-UHFFFAOYSA-N
XLogP3.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenoxy)-1-cyclopropylethanol
CID 105105371
2-(3-chlorophenoxy)-1-(4-ethylcyclohexyl)ethanol
CID 105103670
3-[2-amino-2-(thiolan-3-yl)ethoxy]phenol
CID 117237357
2-(4-chlorophenoxy)-1-(thiolan-3-yl)ethanol
CID 117237439
3-(3-chlorophenoxy)-2-methylpropan-1-ol
CID 82076436
3-methoxy-2-(thiolan-3-yl)propan-1-ol
CID 117238022
2-(3-chlorophenyl)-1-(thiolan-3-yl)ethanol
CID 105076793
3-(3-bromophenoxy)-2-cyclobutylpropan-1-ol
CID 117245651
3-(2-cyclohexyl-3-hydroxypropoxy)phenol
CID 117245989
1-(3-chlorophenoxy)-3-cyclopropylpropan-2-amine
CID 105152729
3-(3-methoxyphenoxy)-2-(thiolan-3-yl)propanoic acid
CID 117238346
(3-ethoxyphenyl)-(thiolan-3-yl)methanamine
CID 105173284

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol?
The IUPAC name of 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol (CID 117237859) is 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol.
What is the SMILES notation for 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol?
The canonical SMILES for 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol is OCC(COc1cccc(Cl)c1)C1CCSC1.
What is the InChIKey of 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol?
The InChIKey is KTJOTDASTDACGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c14-12-2-1-3-13(6-12)16-8-11(7-15)10-4-5-17-9-10/h1-3,6,10-11,15H,4-5,7-9H2.
What are the key properties of 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol?
3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol has a molecular weight of 272.80 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-2-(thiolan-3-yl)propan-1-ol is sourced from PubChem (CID 117237859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).