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

C13H17ClOS — CID 117395491

IUPAC1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C13H17ClOS/c1-9(15)6-10-2-3-12(13(14)7-10)11-4-5-16-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3
InChIKeyUCNGBVHDNAHPFZ-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.48
Rot. Bonds3

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

1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol (PubChem CID 117395491) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
PubChem CID117395491
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
SMILESCC(O)Cc1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C13H17ClOS/c1-9(15)6-10-2-3-12(13(14)7-10)11-4-5-16-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3
InChIKeyUCNGBVHDNAHPFZ-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-cyclopropylphenyl)propan-2-ol
CID 117300896
1-[3-chloro-4-(4-methylcyclohexyl)phenyl]propan-2-ol
CID 117420897
2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol
CID 117358971
1-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-2-ol
CID 115005752
2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
CID 117395485
1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
CID 84702269
2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-amine
CID 117393100
3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117497938
1-(3-chloro-4-cyclopentyloxyphenyl)propan-2-ol
CID 115005691
[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine
CID 117452868
2-chloro-1-cyclopropyl-4-ethylbenzene
CID 138612116
[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine
CID 117494593

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol?
The IUPAC name of 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol (CID 117395491) is 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol?
The canonical SMILES for 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol is CC(O)Cc1ccc(C2CCSC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol?
The InChIKey is UCNGBVHDNAHPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-9(15)6-10-2-3-12(13(14)7-10)11-4-5-16-8-11/h2-3,7,9,11,15H,4-6,8H2,1H3.
What are the key properties of 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol?
1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol has a molecular weight of 256.80 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol is sourced from PubChem (CID 117395491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).