3-[(2-chlorophenyl)methyl]thian-3-ol

C12H15ClOS — CID 83825034

IUPAC3-[(2-chlorophenyl)methyl]thian-3-ol
SMILESOC1(Cc2ccccc2Cl)CCCSC1
InChIInChI=1S/C12H15ClOS/c13-11-5-2-1-4-10(11)8-12(14)6-3-7-15-9-12/h1-2,4-5,14H,3,6-9H2
InChIKeyYXSLFNAFEFZJPO-UHFFFAOYSA-N
MW242.77 g/mol
LogP3.14
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]thian-3-ol

3-[(2-chlorophenyl)methyl]thian-3-ol (PubChem CID 83825034) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]thian-3-ol.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]thian-3-ol
PubChem CID83825034
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name3-[(2-chlorophenyl)methyl]thian-3-ol
SMILESOC1(Cc2ccccc2Cl)CCCSC1
InChIInChI=1S/C12H15ClOS/c13-11-5-2-1-4-10(11)8-12(14)6-3-7-15-9-12/h1-2,4-5,14H,3,6-9H2
InChIKeyYXSLFNAFEFZJPO-UHFFFAOYSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]thian-3-ol?
The IUPAC name of 3-[(2-chlorophenyl)methyl]thian-3-ol (CID 83825034) is 3-[(2-chlorophenyl)methyl]thian-3-ol.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]thian-3-ol?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]thian-3-ol is OC1(Cc2ccccc2Cl)CCCSC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]thian-3-ol?
The InChIKey is YXSLFNAFEFZJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS/c13-11-5-2-1-4-10(11)8-12(14)6-3-7-15-9-12/h1-2,4-5,14H,3,6-9H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]thian-3-ol?
3-[(2-chlorophenyl)methyl]thian-3-ol has a molecular weight of 242.77 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]thian-3-ol is sourced from PubChem (CID 83825034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).