[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane

C14H22O5S3 — CID 157192430

IUPAC[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
SMILESC=C[C@H]1CO[C@H](COS(=O)(=O)c2ccc(C)cc2)CO1.S.S
InChIInChI=1S/C14H18O5S.2H2S/c1-3-12-8-18-13(9-17-12)10-19-20(15,16)14-6-4-11(2)5-7-14;;/h3-7,12-13H,1,8-10H2,2H3;2*1H2/t12-,13-;;/m0../s1
InChIKeyAPVXCELZSBJMCX-NJHZPMQHSA-N
MW366.53 g/mol
LogP1.90
Rot. Bonds5

About [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane

[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane (PubChem CID 157192430) has the molecular formula C14H22O5S3 and a molecular weight of 366.53 g/mol. Its IUPAC name is [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane.

Molecular Properties

Compound Name[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
PubChem CID157192430
Molecular FormulaC14H22O5S3
Molecular Weight366.53 g/mol
Exact Mass366.06
IUPAC Name[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane
SMILESC=C[C@H]1CO[C@H](COS(=O)(=O)c2ccc(C)cc2)CO1.S.S
InChIInChI=1S/C14H18O5S.2H2S/c1-3-12-8-18-13(9-17-12)10-19-20(15,16)14-6-4-11(2)5-7-14;;/h3-7,12-13H,1,8-10H2,2H3;2*1H2/t12-,13-;;/m0../s1
InChIKeyAPVXCELZSBJMCX-NJHZPMQHSA-N
XLogP1.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382
(5-formyl-1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 87579253
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(3R)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121405173
[(3S)-5-oxomorpholin-3-yl]methyl 4-methylbenzenesulfonate
CID 121397206
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane?
The IUPAC name of [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane (CID 157192430) is [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane.
What is the SMILES notation for [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane?
The canonical SMILES for [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane is C=C[C@H]1CO[C@H](COS(=O)(=O)c2ccc(C)cc2)CO1.S.S.
What is the InChIKey of [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane?
The InChIKey is APVXCELZSBJMCX-NJHZPMQHSA-N. The full InChI is InChI=1S/C14H18O5S.2H2S/c1-3-12-8-18-13(9-17-12)10-19-20(15,16)14-6-4-11(2)5-7-14;;/h3-7,12-13H,1,8-10H2,2H3;2*1H2/t12-,13-;;/m0../s1.
What are the key properties of [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane?
[(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane has a molecular weight of 366.53 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-ethenyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate;sulfane is sourced from PubChem (CID 157192430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).