(1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate

C10H17FO4S — CID 166570805

IUPAC(1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17FO4S/c1-3-10(2,11)9(12)15-6-8-4-5-16(13,14)7-8/h8H,3-7H2,1-2H3
InChIKeyROOOZHGNPBHNAY-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.10
Rot. Bonds4

About (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate

(1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate (PubChem CID 166570805) has the molecular formula C10H17FO4S and a molecular weight of 252.31 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate
PubChem CID166570805
Molecular FormulaC10H17FO4S
Molecular Weight252.31 g/mol
Exact Mass252.08
IUPAC Name(1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17FO4S/c1-3-10(2,11)9(12)15-6-8-4-5-16(13,14)7-8/h8H,3-7H2,1-2H3
InChIKeyROOOZHGNPBHNAY-UHFFFAOYSA-N
XLogP1.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoate
CID 87315492
2-Methylpropyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate
CID 89078178
2-Methylpropyl 2-(3-fluoropropylsulfonyl)acetate
CID 123222647
Butyl 2-(3-fluoropropylsulfonyl)acetate
CID 124015883
1,1,2-Trifluoro-4-(thiolane-3-carbonyloxy)butane-1-sulfonic acid
CID 177070554
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
Methyl 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]butanoate
CID 64246431
Methyl 2-methyl-3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propanoate
CID 64248756
3-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoic acid
CID 105354506
Methyl 4-fluoro-1,1-dioxothiolane-3-carboxylate
CID 105530038
Methyl 4,4-difluoro-1,1-dioxothiolane-3-carboxylate
CID 105530039
methyl (3R,4S)-4-fluoro-1,1-dioxothiolane-3-carboxylate
CID 105531126

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate?
The IUPAC name of (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate (CID 166570805) is (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate?
The canonical SMILES for (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OCC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate?
The InChIKey is ROOOZHGNPBHNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO4S/c1-3-10(2,11)9(12)15-6-8-4-5-16(13,14)7-8/h8H,3-7H2,1-2H3.
What are the key properties of (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate?
(1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate has a molecular weight of 252.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 166570805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).