1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol

C13H17ClO2S — CID 115005752

IUPAC1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(OC2CCSC2)c(Cl)c1
InChIInChI=1S/C13H17ClO2S/c1-9(15)6-10-2-3-13(12(14)7-10)16-11-4-5-17-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3
InChIKeyZOCYQEMKCQGMHQ-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.15
Rot. Bonds4

About 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol

1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol (PubChem CID 115005752) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
PubChem CID115005752
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(OC2CCSC2)c(Cl)c1
InChIInChI=1S/C13H17ClO2S/c1-9(15)6-10-2-3-13(12(14)7-10)16-11-4-5-17-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3
InChIKeyZOCYQEMKCQGMHQ-UHFFFAOYSA-N
XLogP3.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-cyclopentyloxyphenyl)propan-2-ol
CID 115005691
1-[3-chloro-4-(thian-3-yloxy)phenyl]propan-2-amine
CID 117460477
2-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117434756
1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
CID 117395491
4-[3-chloro-4-(thiolan-3-yloxy)phenyl]butan-1-amine
CID 117460472
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-2-amine
CID 117422381
2-[3-chloro-4-(thian-3-yloxy)phenyl]-N-methylethanamine
CID 117460479
1-[1-[3-chloro-4-(thiolan-3-yloxy)phenyl]cyclopropyl]ethanamine
CID 117479613
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117430121
1-(3-chloro-4-cyclopropylphenyl)propan-2-ol
CID 117300896
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
CID 117434667

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol?
The IUPAC name of 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol (CID 115005752) is 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol.
What is the SMILES notation for 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol?
The canonical SMILES for 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol is CC(O)Cc1ccc(OC2CCSC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol?
The InChIKey is ZOCYQEMKCQGMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-9(15)6-10-2-3-13(12(14)7-10)16-11-4-5-17-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3.
What are the key properties of 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol?
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol has a molecular weight of 272.80 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol is sourced from PubChem (CID 115005752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).