4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane

C19H28O3S — CID 18716219

IUPAC4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCCC1OC(C2COC(C)(C)O2)C(C)C1CSc1ccccc1
InChIInChI=1S/C19H28O3S/c1-5-16-15(12-23-14-9-7-6-8-10-14)13(2)18(21-16)17-11-20-19(3,4)22-17/h6-10,13,15-18H,5,11-12H2,1-4H3
InChIKeyYLJAITHWNGVUNV-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.36
Rot. Bonds5

About 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane

4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 18716219) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID18716219
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCCC1OC(C2COC(C)(C)O2)C(C)C1CSc1ccccc1
InChIInChI=1S/C19H28O3S/c1-5-16-15(12-23-14-9-7-6-8-10-14)13(2)18(21-16)17-11-20-19(3,4)22-17/h6-10,13,15-18H,5,11-12H2,1-4H3
InChIKeyYLJAITHWNGVUNV-UHFFFAOYSA-N
XLogP4.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
(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
9-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
CID 15122647
p-tolyl 2,3-anhydro-5,6-O-isopropylidene-1-thio-beta-D-talofuranoside
CID 15946913
(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 134879084
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782
(3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyl-2-phenylsulfanyloxolane
CID 134970894
(2R,3S,5R)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-(1-methoxyethyl)-3-methyloxolane
CID 134973582
(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135048532

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 18716219) is 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane is CCC1OC(C2COC(C)(C)O2)C(C)C1CSc1ccccc1.
What is the InChIKey of 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is YLJAITHWNGVUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3S/c1-5-16-15(12-23-14-9-7-6-8-10-14)13(2)18(21-16)17-11-20-19(3,4)22-17/h6-10,13,15-18H,5,11-12H2,1-4H3.
What are the key properties of 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane?
4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 336.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 18716219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).