(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one

C9H16O3S — CID 142715379

IUPAC(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCSCC[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H16O3S/c1-4-13-6-5-7-8(10)12-9(2,3)11-7/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyQDRIUVDWFIDYDR-SSDOTTSWSA-N
MW204.29 g/mol
LogP1.81
Rot. Bonds4

About (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one

(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 142715379) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID142715379
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCSCC[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H16O3S/c1-4-13-6-5-7-8(10)12-9(2,3)11-7/h7H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyQDRIUVDWFIDYDR-SSDOTTSWSA-N
XLogP1.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(R)-S-Ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 53627664
methyl (2R,5R)-5-[(2R)-2-methoxypropanoyl]oxy-1,3-oxathiolane-2-carboxylate
CID 155930847
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390
1-{[(1,3-Dioxolan-2-yl)methyl]sulfanyl}-3-oxobutan-2-yl acetate
CID 20443239
alpha(S)-Acetoxy-1,3-dithiolane-2-propanoic acid ethyl ester
CID 53664781
[Acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate
CID 54312614
2-Acetoxy-4-(methylthio)butanoic acid, 2-propyl ester
CID 56630817
3-Methylsulfanylpropyl 2-acetyloxybutanoate
CID 57579325
2,2-Dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one
CID 57747487
2-(2-Methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one
CID 57747491
5-(2-Methylsulfanylethyl)-1,3-dioxolane-2,4-dione
CID 57747492
2-Tert-butyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one
CID 57747496

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one (CID 142715379) is (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one is CCSCC[C@H]1OC(C)(C)OC1=O.
What is the InChIKey of (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is QDRIUVDWFIDYDR-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-13-6-5-7-8(10)12-9(2,3)11-7/h7H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 204.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 142715379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).