3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol

C12H15ClF2O2S — CID 66137695

IUPAC3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H15ClF2O2S/c1-8(4-5-16)18-7-9-6-10(13)2-3-11(9)17-12(14)15/h2-3,6,8,12,16H,4-5,7H2,1H3
InChIKeyPEQIOYPVQQSGFU-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.95
Rot. Bonds7

About 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol

3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol (PubChem CID 66137695) has the molecular formula C12H15ClF2O2S and a molecular weight of 296.77 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol
PubChem CID66137695
Molecular FormulaC12H15ClF2O2S
Molecular Weight296.77 g/mol
Exact Mass296.04
IUPAC Name3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H15ClF2O2S/c1-8(4-5-16)18-7-9-6-10(13)2-3-11(9)17-12(14)15/h2-3,6,8,12,16H,4-5,7H2,1H3
InChIKeyPEQIOYPVQQSGFU-UHFFFAOYSA-N
XLogP3.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol (CID 66137695) is 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol is CC(CCO)SCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol?
The InChIKey is PEQIOYPVQQSGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2O2S/c1-8(4-5-16)18-7-9-6-10(13)2-3-11(9)17-12(14)15/h2-3,6,8,12,16H,4-5,7H2,1H3.
What are the key properties of 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol?
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol has a molecular weight of 296.77 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66137695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).