4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one

C9H18O3S — CID 123197489

IUPAC4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one
SMILESCCS(C)(C)CC1OC(=O)OC1C
InChIInChI=1S/C9H18O3S/c1-5-13(3,4)6-8-7(2)11-9(10)12-8/h7-8H,5-6H2,1-4H3
InChIKeyXGQFUPAGBJBFQW-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.99
Rot. Bonds3

About 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one

4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one (PubChem CID 123197489) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one
PubChem CID123197489
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one
SMILESCCS(C)(C)CC1OC(=O)OC1C
InChIInChI=1S/C9H18O3S/c1-5-13(3,4)6-8-7(2)11-9(10)12-8/h7-8H,5-6H2,1-4H3
InChIKeyXGQFUPAGBJBFQW-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 10261930
4-(Ethylsulfanylmethyl)-1,3-dioxolane
CID 12032631
S-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 13923876
4-(Butylsulfanylmethyl)-1,3-dioxolan-2-one
CID 14365995
S-[(2-oxo-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 20233083
S-(1,3-dioxolan-4-ylmethyl) ethanethioate
CID 20233084
4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-dioxolane
CID 20398669
S-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 53960485
4-Pentylsulfanyl-1,3-dioxolan-2-one
CID 69634785
S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
CID 87982834
1-Carboxyoxypropan-2-yl hydrogen carbonate;thiolane
CID 89612548

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one?
The IUPAC name of 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one (CID 123197489) is 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one is CCS(C)(C)CC1OC(=O)OC1C.
What is the InChIKey of 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one?
The InChIKey is XGQFUPAGBJBFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-5-13(3,4)6-8-7(2)11-9(10)12-8/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one?
4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one has a molecular weight of 206.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(dimethyl)-λ4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 123197489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).