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

C13H17ClOS — CID 117395485

IUPAC2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C13H17ClOS/c1-13(2,15)10-3-4-11(12(14)7-10)9-5-6-16-8-9/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyXISDMBRTIQUWOS-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.79
Rot. Bonds2

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

2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol (PubChem CID 117395485) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
PubChem CID117395485
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C13H17ClOS/c1-13(2,15)10-3-4-11(12(14)7-10)9-5-6-16-8-9/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyXISDMBRTIQUWOS-UHFFFAOYSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol (CID 117395485) is 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol is CC(C)(O)c1ccc(C2CCSC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol?
The InChIKey is XISDMBRTIQUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-13(2,15)10-3-4-11(12(14)7-10)9-5-6-16-8-9/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol?
2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol has a molecular weight of 256.80 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol is sourced from PubChem (CID 117395485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).