2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol

C11H13ClF2O2S — CID 112695522

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol
SMILESCC(CO)SCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C11H13ClF2O2S/c1-7(5-15)17-6-8-4-9(12)2-3-10(8)16-11(13)14/h2-4,7,11,15H,5-6H2,1H3
InChIKeyYJGSYWIXCJDWKF-UHFFFAOYSA-N
MW282.74 g/mol
LogP3.56
Rot. Bonds6

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol

2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol (PubChem CID 112695522) has the molecular formula C11H13ClF2O2S and a molecular weight of 282.74 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol
PubChem CID112695522
Molecular FormulaC11H13ClF2O2S
Molecular Weight282.74 g/mol
Exact Mass282.03
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol
SMILESCC(CO)SCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C11H13ClF2O2S/c1-7(5-15)17-6-8-4-9(12)2-3-10(8)16-11(13)14/h2-4,7,11,15H,5-6H2,1H3
InChIKeyYJGSYWIXCJDWKF-UHFFFAOYSA-N
XLogP3.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.74
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol (CID 112695522) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol is CC(CO)SCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol?
The InChIKey is YJGSYWIXCJDWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O2S/c1-7(5-15)17-6-8-4-9(12)2-3-10(8)16-11(13)14/h2-4,7,11,15H,5-6H2,1H3.
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol has a molecular weight of 282.74 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 112695522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).