3,3-difluoro-4-methylthiolane 1,1-dioxide

C5H8F2O2S — CID 66729840

IUPAC3,3-difluoro-4-methylthiolane 1,1-dioxide
SMILESCC1CS(=O)(=O)CC1(F)F
InChIInChI=1S/C5H8F2O2S/c1-4-2-10(8,9)3-5(4,6)7/h4H,2-3H2,1H3
InChIKeyKHVCRCWQLRCHEA-UHFFFAOYSA-N
MW170.18 g/mol
LogP0.69
Rot. Bonds

About 3,3-difluoro-4-methylthiolane 1,1-dioxide

3,3-difluoro-4-methylthiolane 1,1-dioxide (PubChem CID 66729840) has the molecular formula C5H8F2O2S and a molecular weight of 170.18 g/mol. Its IUPAC name is 3,3-difluoro-4-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3,3-difluoro-4-methylthiolane 1,1-dioxide
PubChem CID66729840
Molecular FormulaC5H8F2O2S
Molecular Weight170.18 g/mol
Exact Mass170.02
IUPAC Name3,3-difluoro-4-methylthiolane 1,1-dioxide
SMILESCC1CS(=O)(=O)CC1(F)F
InChIInChI=1S/C5H8F2O2S/c1-4-2-10(8,9)3-5(4,6)7/h4H,2-3H2,1H3
InChIKeyKHVCRCWQLRCHEA-UHFFFAOYSA-N
XLogP0.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methylsulfolane
CID 79119
3-(Trifluoromethyl)tetrahydrothiophene 1,1-dioxide
CID 67291233
(3R)-3-methylthiolane 1,1-dioxide
CID 5324725
(3S)-3-(trifluoromethyl)thiolane 1,1-dioxide
CID 162403181
Thiophene, tetrahydro-3,4-dimethyl-, 1,1-dioxide
CID 12403081
Thiophene, 3,3-difluorotetrahydro-, 1,1-dioxide
CID 11240618
1-(2,2,2-Trifluoroethylsulfonyl)butane
CID 13096090
(1-Methylthiolan-1-yl) trifluoromethanesulfonate
CID 15819660
3-Methyl-1-(trifluoromethylsulfonyl)butane
CID 20755085
2-(2,2,2-Trifluoroethylsulfonyl)butane
CID 20811122
2-Methyl-2-(2,2,2-trifluoroethylsulfonyl)propane
CID 22958646
2-Methyl-1-(trifluoromethylsulfonyl)pentane
CID 57231089

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methylthiolane 1,1-dioxide?
The IUPAC name of 3,3-difluoro-4-methylthiolane 1,1-dioxide (CID 66729840) is 3,3-difluoro-4-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3,3-difluoro-4-methylthiolane 1,1-dioxide?
The canonical SMILES for 3,3-difluoro-4-methylthiolane 1,1-dioxide is CC1CS(=O)(=O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-methylthiolane 1,1-dioxide?
The InChIKey is KHVCRCWQLRCHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O2S/c1-4-2-10(8,9)3-5(4,6)7/h4H,2-3H2,1H3.
What are the key properties of 3,3-difluoro-4-methylthiolane 1,1-dioxide?
3,3-difluoro-4-methylthiolane 1,1-dioxide has a molecular weight of 170.18 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methylthiolane 1,1-dioxide is sourced from PubChem (CID 66729840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).