(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane

C16H20O3S — CID 14167471

IUPAC(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
SMILESC=C[C@H]([C@@H]1CO1)[C@@H]1C[C@H](CSc2ccccc2)OCO1
InChIInChI=1S/C16H20O3S/c1-2-14(16-9-17-16)15-8-12(18-11-19-15)10-20-13-6-4-3-5-7-13/h2-7,12,14-16H,1,8-11H2/t12-,14+,15+,16+/m1/s1
InChIKeyVJOPVNIQXHPBSL-OEAJRASXSA-N
MW292.40 g/mol
LogP3.11
Rot. Bonds6

About (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane

(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane (PubChem CID 14167471) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
PubChem CID14167471
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
SMILESC=C[C@H]([C@@H]1CO1)[C@@H]1C[C@H](CSc2ccccc2)OCO1
InChIInChI=1S/C16H20O3S/c1-2-14(16-9-17-16)15-8-12(18-11-19-15)10-20-13-6-4-3-5-7-13/h2-7,12,14-16H,1,8-11H2/t12-,14+,15+,16+/m1/s1
InChIKeyVJOPVNIQXHPBSL-OEAJRASXSA-N
XLogP3.11
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S,6R)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10471396
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
3-(1'-Methoxy-2'-p-tolylthiopropyl)oxane
CID 15627224
(4S)-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane
CID 134936782
(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
(2R,4S,5S,6S)-4-[(2S,4R,5S)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135050688
2-Ethyl-3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-4,5-dimethyl-6-phenylsulfanyloxane
CID 68205888
(2S,4S,6S)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 10019056
(2R,3S,4R,6S)-6-ethoxy-4-(hydroxymethyl)-2-[(E)-4-phenylsulfanylbut-2-enyl]oxan-3-ol
CID 10315098
(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
CID 10590946
(2S,4S,5S)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
CID 10733630
(2S,4S)-4-hexyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 11034636

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane?
The IUPAC name of (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane (CID 14167471) is (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane.
What is the SMILES notation for (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane?
The canonical SMILES for (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane is C=C[C@H]([C@@H]1CO1)[C@@H]1C[C@H](CSc2ccccc2)OCO1.
What is the InChIKey of (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane?
The InChIKey is VJOPVNIQXHPBSL-OEAJRASXSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-14(16-9-17-16)15-8-12(18-11-19-15)10-20-13-6-4-3-5-7-13/h2-7,12,14-16H,1,8-11H2/t12-,14+,15+,16+/m1/s1.
What are the key properties of (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane?
(4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane has a molecular weight of 292.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[(1S)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylsulfanylmethyl)-1,3-dioxane is sourced from PubChem (CID 14167471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).