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

C12H15ClOS — CID 117358971

IUPAC2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol
SMILESOCCc1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C12H15ClOS/c13-12-7-9(3-5-14)1-2-11(12)10-4-6-15-8-10/h1-2,7,10,14H,3-6,8H2
InChIKeyIEZMZVOAUQGECZ-UHFFFAOYSA-N
MW242.77 g/mol
LogP3.10
Rot. Bonds3

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

2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol (PubChem CID 117358971) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol
PubChem CID117358971
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol
SMILESOCCc1ccc(C2CCSC2)c(Cl)c1
InChIInChI=1S/C12H15ClOS/c13-12-7-9(3-5-14)1-2-11(12)10-4-6-15-8-10/h1-2,7,10,14H,3-6,8H2
InChIKeyIEZMZVOAUQGECZ-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.10
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]ethanol?
The IUPAC name of 2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol (CID 117358971) is 2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol.
What is the SMILES notation for 2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol?
The canonical SMILES for 2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol is OCCc1ccc(C2CCSC2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol?
The InChIKey is IEZMZVOAUQGECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c13-12-7-9(3-5-14)1-2-11(12)10-4-6-15-8-10/h1-2,7,10,14H,3-6,8H2.
What are the key properties of 2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol?
2-[3-chloro-4-(thiolan-3-yl)phenyl]ethanol has a molecular weight of 242.77 g/mol, XLogP of 3.10, 3 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]ethanol is sourced from PubChem (CID 117358971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).