(2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol

C20H30O3S2 — CID 11773491

IUPAC(2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCCOC(C[C@H](O)CC1(/C=C/c2ccccc2)SCCCS1)OCC
InChIInChI=1S/C20H30O3S2/c1-3-22-19(23-4-2)15-18(21)16-20(24-13-8-14-25-20)12-11-17-9-6-5-7-10-17/h5-7,9-12,18-19,21H,3-4,8,13-16H2,1-2H3/b12-11+/t18-/m0/s1
InChIKeyNYQBQYFQXAAOHG-DXRVJIQQSA-N
MW382.59 g/mol
LogP4.81
Rot. Bonds10

About (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol

(2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol (PubChem CID 11773491) has the molecular formula C20H30O3S2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol
PubChem CID11773491
Molecular FormulaC20H30O3S2
Molecular Weight382.59 g/mol
Exact Mass382.16
IUPAC Name(2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCCOC(C[C@H](O)CC1(/C=C/c2ccccc2)SCCCS1)OCC
InChIInChI=1S/C20H30O3S2/c1-3-22-19(23-4-2)15-18(21)16-20(24-13-8-14-25-20)12-11-17-9-6-5-7-10-17/h5-7,9-12,18-19,21H,3-4,8,13-16H2,1-2H3/b12-11+/t18-/m0/s1
InChIKeyNYQBQYFQXAAOHG-DXRVJIQQSA-N
XLogP4.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903
6-(Benzylthio)-D-idose
CID 91820741
2-[(2S)-2-(methoxymethoxy)pent-4-enyl]-2-[(E)-2-phenylethenyl]-1,3-dithiane
CID 102052727
3-O-[(Benzylthio)carbonyl]-beta-d-galaktopyranose
CID 129629625
Benzyl thiofucoside
CID 129815275
(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol
CID 134865077
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol (CID 11773491) is (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol is CCOC(C[C@H](O)CC1(/C=C/c2ccccc2)SCCCS1)OCC.
What is the InChIKey of (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is NYQBQYFQXAAOHG-DXRVJIQQSA-N. The full InChI is InChI=1S/C20H30O3S2/c1-3-22-19(23-4-2)15-18(21)16-20(24-13-8-14-25-20)12-11-17-9-6-5-7-10-17/h5-7,9-12,18-19,21H,3-4,8,13-16H2,1-2H3/b12-11+/t18-/m0/s1.
What are the key properties of (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol?
(2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 382.59 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 11773491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).