1-(difluoromethoxy)-3-methylsulfanylbutane

C6H12F2OS — CID 139527725

IUPAC1-(difluoromethoxy)-3-methylsulfanylbutane
SMILESCSC(C)CCOC(F)F
InChIInChI=1S/C6H12F2OS/c1-5(10-2)3-4-9-6(7)8/h5-6H,3-4H2,1-2H3
InChIKeyGRAXZIBJOKZKFI-UHFFFAOYSA-N
MW170.22 g/mol
LogP2.37
Rot. Bonds5

About 1-(difluoromethoxy)-3-methylsulfanylbutane

1-(difluoromethoxy)-3-methylsulfanylbutane (PubChem CID 139527725) has the molecular formula C6H12F2OS and a molecular weight of 170.22 g/mol. Its IUPAC name is 1-(difluoromethoxy)-3-methylsulfanylbutane.

Molecular Properties

Compound Name1-(difluoromethoxy)-3-methylsulfanylbutane
PubChem CID139527725
Molecular FormulaC6H12F2OS
Molecular Weight170.22 g/mol
Exact Mass170.06
IUPAC Name1-(difluoromethoxy)-3-methylsulfanylbutane
SMILESCSC(C)CCOC(F)F
InChIInChI=1S/C6H12F2OS/c1-5(10-2)3-4-9-6(7)8/h5-6H,3-4H2,1-2H3
InChIKeyGRAXZIBJOKZKFI-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-3-methylsulfanylbutane?
The IUPAC name of 1-(difluoromethoxy)-3-methylsulfanylbutane (CID 139527725) is 1-(difluoromethoxy)-3-methylsulfanylbutane.
What is the SMILES notation for 1-(difluoromethoxy)-3-methylsulfanylbutane?
The canonical SMILES for 1-(difluoromethoxy)-3-methylsulfanylbutane is CSC(C)CCOC(F)F.
What is the InChIKey of 1-(difluoromethoxy)-3-methylsulfanylbutane?
The InChIKey is GRAXZIBJOKZKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2OS/c1-5(10-2)3-4-9-6(7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(difluoromethoxy)-3-methylsulfanylbutane?
1-(difluoromethoxy)-3-methylsulfanylbutane has a molecular weight of 170.22 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-3-methylsulfanylbutane is sourced from PubChem (CID 139527725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).