4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane

C19H28O4S — CID 18716217

IUPAC4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCCC1OC(C2COC(C)(C)O2)C(C)C1CS(=O)c1ccccc1
InChIInChI=1S/C19H28O4S/c1-5-16-15(12-24(20)14-9-7-6-8-10-14)13(2)18(22-16)17-11-21-19(3,4)23-17/h6-10,13,15-18H,5,11-12H2,1-4H3
InChIKeyAZYNJGXEWGZQKU-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.38
Rot. Bonds5

About 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane

4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 18716217) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID18716217
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCCC1OC(C2COC(C)(C)O2)C(C)C1CS(=O)c1ccccc1
InChIInChI=1S/C19H28O4S/c1-5-16-15(12-24(20)14-9-7-6-8-10-14)13(2)18(22-16)17-11-21-19(3,4)23-17/h6-10,13,15-18H,5,11-12H2,1-4H3
InChIKeyAZYNJGXEWGZQKU-UHFFFAOYSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
CID 10905817
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 14730010
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
(4R,5R)-4-(benzenesulfinylmethyl)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 134872995
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 134879084
2-[10-(Benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
CID 134879378
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
CID 134886620
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 18716217) is 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane is CCC1OC(C2COC(C)(C)O2)C(C)C1CS(=O)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is AZYNJGXEWGZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S/c1-5-16-15(12-24(20)14-9-7-6-8-10-14)13(2)18(22-16)17-11-21-19(3,4)23-17/h6-10,13,15-18H,5,11-12H2,1-4H3.
What are the key properties of 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 352.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfinylmethyl)-5-ethyl-3-methyloxolan-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 18716217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).