1-(2,2-difluoroethylsulfanyl)-2-methylbutane

C7H14F2S — CID 131201320

IUPAC1-(2,2-difluoroethylsulfanyl)-2-methylbutane
SMILESCCC(C)CSCC(F)F
InChIInChI=1S/C7H14F2S/c1-3-6(2)4-10-5-7(8)9/h6-7H,3-5H2,1-2H3
InChIKeyPXHVXWDONUKWDO-UHFFFAOYSA-N
MW168.25 g/mol
LogP3.03
Rot. Bonds5

About 1-(2,2-difluoroethylsulfanyl)-2-methylbutane

1-(2,2-difluoroethylsulfanyl)-2-methylbutane (PubChem CID 131201320) has the molecular formula C7H14F2S and a molecular weight of 168.25 g/mol. Its IUPAC name is 1-(2,2-difluoroethylsulfanyl)-2-methylbutane.

Molecular Properties

Compound Name1-(2,2-difluoroethylsulfanyl)-2-methylbutane
PubChem CID131201320
Molecular FormulaC7H14F2S
Molecular Weight168.25 g/mol
Exact Mass168.08
IUPAC Name1-(2,2-difluoroethylsulfanyl)-2-methylbutane
SMILESCCC(C)CSCC(F)F
InChIInChI=1S/C7H14F2S/c1-3-6(2)4-10-5-7(8)9/h6-7H,3-5H2,1-2H3
InChIKeyPXHVXWDONUKWDO-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethylsulfanyl)-2-methylbutane?
The IUPAC name of 1-(2,2-difluoroethylsulfanyl)-2-methylbutane (CID 131201320) is 1-(2,2-difluoroethylsulfanyl)-2-methylbutane.
What is the SMILES notation for 1-(2,2-difluoroethylsulfanyl)-2-methylbutane?
The canonical SMILES for 1-(2,2-difluoroethylsulfanyl)-2-methylbutane is CCC(C)CSCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethylsulfanyl)-2-methylbutane?
The InChIKey is PXHVXWDONUKWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2S/c1-3-6(2)4-10-5-7(8)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethylsulfanyl)-2-methylbutane?
1-(2,2-difluoroethylsulfanyl)-2-methylbutane has a molecular weight of 168.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethylsulfanyl)-2-methylbutane is sourced from PubChem (CID 131201320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).