[(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate

C13H22O5S — CID 129423619

IUPAC[(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate
SMILESC[C@@H]1CCC[C@H](OCC(=O)O[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O5S/c1-10-3-2-4-11(7-10)17-8-13(14)18-12-5-6-19(15,16)9-12/h10-12H,2-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyOISWZJQGCUZBBX-WOPDTQHZSA-N
MW290.38 g/mol
LogP1.31
Rot. Bonds4

About [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate

[(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate (PubChem CID 129423619) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate
PubChem CID129423619
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate
SMILESC[C@@H]1CCC[C@H](OCC(=O)O[C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O5S/c1-10-3-2-4-11(7-10)17-8-13(14)18-12-5-6-19(15,16)9-12/h10-12H,2-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyOISWZJQGCUZBBX-WOPDTQHZSA-N
XLogP1.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate with MolForge

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Related Compounds

[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
CID 166570820
1-[(1,1-dioxothiolan-3-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60633977
1-cyclohexyl-2-(3-methylcyclohexyl)oxyethanone
CID 104751838
(3-methylcyclohexyl) 4-methylpentanoate
CID 123314054
cyclopentyl 2-cyclopentyloxyacetate
CID 118599673
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
[(3S)-1,1-dioxothiolan-3-yl] 2-(4-bromophenoxy)acetate
CID 2330703
(3-methylcyclohexyl) 3-ethylsulfanylpropanoate
CID 78886265
ethyl 2-(1,1-dioxothian-4-yl)oxyacetate
CID 166884865
N-(2-acetamidoethyl)-2-[(1S,3R)-3-methylcyclohexyl]oxyacetamide
CID 97023264
[(3R)-1,1-dioxothiolan-3-yl] 2-(3-methoxyphenoxy)acetate
CID 2331696

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate (CID 129423619) is [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate is C[C@@H]1CCC[C@H](OCC(=O)O[C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate?
The InChIKey is OISWZJQGCUZBBX-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H22O5S/c1-10-3-2-4-11(7-10)17-8-13(14)18-12-5-6-19(15,16)9-12/h10-12H,2-9H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate?
[(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate has a molecular weight of 290.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl] 2-[(1S,3R)-3-methylcyclohexyl]oxyacetate is sourced from PubChem (CID 129423619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).