1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)

C18H16O2S2 — CID 155919956

IUPAC1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
SMILESS=C(/C=C/C(=S)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H16O2S2/c21-17(19-13-15-7-3-1-4-8-15)11-12-18(22)20-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKeyKZSMNRWLGFSJNY-VAWYXSNFSA-N
MW328.46 g/mol
LogP4.63
Rot. Bonds6

About 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)

1-O,4-O-dibenzyl (E)-but-2-enebis(thioate) (PubChem CID 155919956) has the molecular formula C18H16O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate).

Molecular Properties

Compound Name1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
PubChem CID155919956
Molecular FormulaC18H16O2S2
Molecular Weight328.46 g/mol
Exact Mass328.06
IUPAC Name1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
SMILESS=C(/C=C/C(=S)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H16O2S2/c21-17(19-13-15-7-3-1-4-8-15)11-12-18(22)20-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKeyKZSMNRWLGFSJNY-VAWYXSNFSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 15014336
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bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
O-benzyl N-aminocarbamothioate
CID 54554304
benzyl carbonochloridate
CID 10387
ethoxy(phenylmethoxy)methanethione
CID 87556980
sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
O-benzyl benzylsulfanylmethanethioate
CID 12651692
CID 174906307
CID 174906307
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)?
The IUPAC name of 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate) (CID 155919956) is 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate).
What is the SMILES notation for 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)?
The canonical SMILES for 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate) is S=C(/C=C/C(=S)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)?
The InChIKey is KZSMNRWLGFSJNY-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16O2S2/c21-17(19-13-15-7-3-1-4-8-15)11-12-18(22)20-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+.
What are the key properties of 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)?
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate) has a molecular weight of 328.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-dibenzyl (E)-but-2-enebis(thioate) is sourced from PubChem (CID 155919956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).