3-(2,2-difluoroethylsulfanyl)butan-1-ol

C6H12F2OS — CID 66136798

IUPAC3-(2,2-difluoroethylsulfanyl)butan-1-ol
SMILESCC(CCO)SCC(F)F
InChIInChI=1S/C6H12F2OS/c1-5(2-3-9)10-4-6(7)8/h5-6,9H,2-4H2,1H3
InChIKeyROXIDYVMEOZEJQ-UHFFFAOYSA-N
MW170.22 g/mol
LogP1.76
Rot. Bonds5

About 3-(2,2-difluoroethylsulfanyl)butan-1-ol

3-(2,2-difluoroethylsulfanyl)butan-1-ol (PubChem CID 66136798) has the molecular formula C6H12F2OS and a molecular weight of 170.22 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfanyl)butan-1-ol
PubChem CID66136798
Molecular FormulaC6H12F2OS
Molecular Weight170.22 g/mol
Exact Mass170.06
IUPAC Name3-(2,2-difluoroethylsulfanyl)butan-1-ol
SMILESCC(CCO)SCC(F)F
InChIInChI=1S/C6H12F2OS/c1-5(2-3-9)10-4-6(7)8/h5-6,9H,2-4H2,1H3
InChIKeyROXIDYVMEOZEJQ-UHFFFAOYSA-N
XLogP1.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfanyl)butan-1-ol?
The IUPAC name of 3-(2,2-difluoroethylsulfanyl)butan-1-ol (CID 66136798) is 3-(2,2-difluoroethylsulfanyl)butan-1-ol.
What is the SMILES notation for 3-(2,2-difluoroethylsulfanyl)butan-1-ol?
The canonical SMILES for 3-(2,2-difluoroethylsulfanyl)butan-1-ol is CC(CCO)SCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylsulfanyl)butan-1-ol?
The InChIKey is ROXIDYVMEOZEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2OS/c1-5(2-3-9)10-4-6(7)8/h5-6,9H,2-4H2,1H3.
What are the key properties of 3-(2,2-difluoroethylsulfanyl)butan-1-ol?
3-(2,2-difluoroethylsulfanyl)butan-1-ol has a molecular weight of 170.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfanyl)butan-1-ol is sourced from PubChem (CID 66136798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).