2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane

C19H26O2S2 — CID 102052727

IUPAC2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane
SMILESC=CC[C@@H](CC1(/C=C/c2ccccc2)SCCCS1)OCOC
InChIInChI=1S/C19H26O2S2/c1-3-8-18(21-16-20-2)15-19(22-13-7-14-23-19)12-11-17-9-5-4-6-10-17/h3-6,9-12,18H,1,7-8,13-16H2,2H3/b12-11+/t18-/m0/s1
InChIKeyIGNHEWFRSBZKPZ-DXRVJIQQSA-N
MW350.55 g/mol
LogP5.22
Rot. Bonds9

About 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane

2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane (PubChem CID 102052727) has the molecular formula C19H26O2S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane
PubChem CID102052727
Molecular FormulaC19H26O2S2
Molecular Weight350.55 g/mol
Exact Mass350.14
IUPAC Name2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane
SMILESC=CC[C@@H](CC1(/C=C/c2ccccc2)SCCCS1)OCOC
InChIInChI=1S/C19H26O2S2/c1-3-8-18(21-16-20-2)15-19(22-13-7-14-23-19)12-11-17-9-5-4-6-10-17/h3-6,9-12,18H,1,7-8,13-16H2,2H3/b12-11+/t18-/m0/s1
InChIKeyIGNHEWFRSBZKPZ-DXRVJIQQSA-N
XLogP5.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

{[(2,2-Dimethoxyethyl)sulfanyl]methyl}benzene
CID 238673
3,3-Diethoxypropylsulfanylmethylbenzene
CID 10610987
{[(2,2-Diethoxyethyl)sulfanyl]methyl}benzene
CID 271892
(4S)-4-(benzylsulfanylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 10514107
(2S)-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]pent-4-en-2-ol
CID 49840492
(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol
CID 134865077
(2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol
CID 11773491
2-(3-Benzylsulfanylpropyl)-2-methyl-1,3-dioxolane
CID 14689319
5,5-Dimethoxypentan-2-ylsulfanylmethylbenzene
CID 15749033
5,5-Dimethoxypentylsulfanylmethylbenzene
CID 15749034
[2,2-Diethoxyethylsulfanyl(phenyl)methyl]benzene
CID 14207139
5-Benzylthiomethyl-5-t-butyl-2,2-dimethyl-1,3-dioxane
CID 20075596

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane?
The IUPAC name of 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane (CID 102052727) is 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane?
The canonical SMILES for 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane is C=CC[C@@H](CC1(/C=C/c2ccccc2)SCCCS1)OCOC.
What is the InChIKey of 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane?
The InChIKey is IGNHEWFRSBZKPZ-DXRVJIQQSA-N. The full InChI is InChI=1S/C19H26O2S2/c1-3-8-18(21-16-20-2)15-19(22-13-7-14-23-19)12-11-17-9-5-4-6-10-17/h3-6,9-12,18H,1,7-8,13-16H2,2H3/b12-11+/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane?
2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane has a molecular weight of 350.55 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane is sourced from PubChem (CID 102052727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).