3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide

C9H17FO4S2 — CID 157168370

IUPAC3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide
SMILESCC1CS(=O)(=O)CC1F.O=S1(=O)CCCC1
InChIInChI=1S/C5H9FO2S.C4H8O2S/c1-4-2-9(7,8)3-5(4)6;5-7(6)3-1-2-4-7/h4-5H,2-3H2,1H3;1-4H2
InChIKeyANEGSUMJNTWWAN-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.58
Rot. Bonds

About 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide

3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide (PubChem CID 157168370) has the molecular formula C9H17FO4S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide
PubChem CID157168370
Molecular FormulaC9H17FO4S2
Molecular Weight272.36 g/mol
Exact Mass272.06
IUPAC Name3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide
SMILESCC1CS(=O)(=O)CC1F.O=S1(=O)CCCC1
InChIInChI=1S/C5H9FO2S.C4H8O2S/c1-4-2-9(7,8)3-5(4)6;5-7(6)3-1-2-4-7/h4-5H,2-3H2,1H3;1-4H2
InChIKeyANEGSUMJNTWWAN-UHFFFAOYSA-N
XLogP0.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Fluoro-4-(trifluoromethyl)thiolane 1,1-dioxide;3-fluoro-4-(trifluoromethyl)thiolane 1,1-dioxide
CID 158001040
2,2,3,4,4-Pentafluoro-3-(fluoromethyl)thiolane 1,1-dioxide;2,2,3,4,5-pentafluoro-3-(fluoromethyl)thiolane 1,1-dioxide
CID 161529243
4-(Difluoromethyl)-2,2,4,5-tetrafluorothiolane 1,1-dioxide;4-(difluoromethyl)-2,3,3,4-tetrafluorothiolane 1,1-dioxide
CID 174784857
3-(Difluoromethyl)-2,3,4,4-tetrafluorothiolane 1,1-dioxide;thiolane 1,1-dioxide
CID 175415039
2,2,4,5-Tetrafluoro-4-methylthiolane 1,1-dioxide;2,3,3,4-tetrafluoro-4-methylthiolane 1,1-dioxide
CID 175415040
Dibutyltin(2+);bis(4-methyl-1,1-dioxothiolane-3-thiolate)
CID 20393585
2,2-Dimethylthiolane 1,1-dioxide;thiolane 1,1-dioxide
CID 67095661
3,4-Dimethylthiolane 1,1-dioxide;3-methylthiolane 1,1-dioxide
CID 138473496
2-(2,3-Dimethylthiolan-2-yl)sulfonyl-2,3-dimethylthiolane
CID 141005864
2-(2,4-Dimethylthiolan-2-yl)sulfonyl-2,4-dimethylthiolane
CID 141050068
2-Fluoro-3-(fluoromethyl)thiolane 1,1-dioxide;2-(fluoromethyl)thiolane 1,1-dioxide;3-(fluoromethyl)thiolane 1,1-dioxide
CID 157283597
2-Fluoro-2-methylthiolane 1,1-dioxide;2-fluoro-4-methylthiolane 1,1-dioxide
CID 157288863

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide?
The IUPAC name of 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide (CID 157168370) is 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide.
What is the SMILES notation for 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide?
The canonical SMILES for 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide is CC1CS(=O)(=O)CC1F.O=S1(=O)CCCC1.
What is the InChIKey of 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide?
The InChIKey is ANEGSUMJNTWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO2S.C4H8O2S/c1-4-2-9(7,8)3-5(4)6;5-7(6)3-1-2-4-7/h4-5H,2-3H2,1H3;1-4H2.
What are the key properties of 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide?
3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide has a molecular weight of 272.36 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylthiolane 1,1-dioxide;thiolane 1,1-dioxide is sourced from PubChem (CID 157168370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).