1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)

C16H12O2S2 — CID 6435287

IUPAC1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
SMILESO=C(/C=C\C(=O)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H12O2S2/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-12H/b12-11-
InChIKeyDZJTZPMLSGHBGG-QXMHVHEDSA-N
MW300.40 g/mol
LogP4.18
Rot. Bonds4

About 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)

1-S,4-S-diphenyl (Z)-but-2-enebis(thioate) (PubChem CID 6435287) has the molecular formula C16H12O2S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate).

Molecular Properties

Compound Name1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
PubChem CID6435287
Molecular FormulaC16H12O2S2
Molecular Weight300.40 g/mol
Exact Mass300.03
IUPAC Name1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
SMILESO=C(/C=C\C(=O)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H12O2S2/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-12H/b12-11-
InChIKeyDZJTZPMLSGHBGG-QXMHVHEDSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10940854
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CID 140676617
S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
CID 10039042
S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate
CID 14224800
S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
CID 87476824
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
CID 100922757
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
S-phenyl prop-2-ynethioate
CID 89295434

Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)?
The IUPAC name of 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate) (CID 6435287) is 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate).
What is the SMILES notation for 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)?
The canonical SMILES for 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate) is O=C(/C=C\C(=O)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)?
The InChIKey is DZJTZPMLSGHBGG-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H12O2S2/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-12H/b12-11-.
What are the key properties of 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)?
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate) has a molecular weight of 300.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,4-S-diphenyl (Z)-but-2-enebis(thioate) is sourced from PubChem (CID 6435287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).