2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C10H18O4S — CID 165416229

IUPAC2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCC(C)COC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O4S/c1-8(2)6-14-10(11)5-9-3-4-15(12,13)7-9/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyFPAFSEISHREXCB-VIFPVBQESA-N
MW234.32 g/mol
LogP1.01
Rot. Bonds4

About 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 165416229) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID165416229
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCC(C)COC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O4S/c1-8(2)6-14-10(11)5-9-3-4-15(12,13)7-9/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyFPAFSEISHREXCB-VIFPVBQESA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Methyl 2-(1,1-dioxo-1lambda6-thiolan-3-yl)acetate
CID 290011
Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
methyl [(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetate
CID 7116288
Fluoro 2-methyl-2-(oxan-4-ylmethylsulfonyl)propanoate
CID 144245302
(1,1-Dioxothiolan-3-yl)methyl 2-fluoro-2-methylbutanoate
CID 166570805
1,1,2-Trifluoro-3-methyl-4-(thiolane-2-carbonyloxy)pentane-1-sulfonic acid
CID 177070516
Diethyl 1,1-dioxothiolane-2,5-dicarboxylate
CID 12379700
diethyl (2S,5R)-1,1-dioxothiolane-2,5-dicarboxylate
CID 12379701
Methyl 2-(1,1-dioxothiolan-3-yl)-2-fluoroacetate
CID 105463816
Methyl 2-(1,1-dioxidotetrahydrothiophen-3-yl)-2,2-difluoroacetate
CID 105485247
Methyl 2-(4-fluoro-1,1-dioxothiolan-3-yl)acetate
CID 105530040

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 165416229) is 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is CC(C)COC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is FPAFSEISHREXCB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18O4S/c1-8(2)6-14-10(11)5-9-3-4-15(12,13)7-9/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 234.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 165416229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).