benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate

C23H20O2S2 — CID 87327992

IUPACbenzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate
SMILESC=CC(OC(=S)c1ccccc1)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/C16H14OS.C7H6OS/c1-2-15(13-9-5-3-6-10-13)17-16(18)14-11-7-4-8-12-14;8-7(9)6-4-2-1-3-5-6/h2-12,15H,1H2;1-5H,(H,8,9)
InChIKeyHUDQVAFYPKCEBF-UHFFFAOYSA-N
MW392.55 g/mol
LogP6.06
Rot. Bonds5

About benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate

benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate (PubChem CID 87327992) has the molecular formula C23H20O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate.

Molecular Properties

Compound Namebenzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate
PubChem CID87327992
Molecular FormulaC23H20O2S2
Molecular Weight392.55 g/mol
Exact Mass392.09
IUPAC Namebenzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate
SMILESC=CC(OC(=S)c1ccccc1)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/C16H14OS.C7H6OS/c1-2-15(13-9-5-3-6-10-13)17-16(18)14-11-7-4-8-12-14;8-7(9)6-4-2-1-3-5-6/h2-12,15H,1H2;1-5H,(H,8,9)
InChIKeyHUDQVAFYPKCEBF-UHFFFAOYSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
CID 87087528
CID 87087528
1-phenylprop-2-enyl cyclopent-3-ene-1-carboxylate
CID 68786190
[4-(1-methoxyprop-2-enyl)phenyl]-phenylmethanone
CID 67434862
1-ethenylperoxyprop-2-enylbenzene
CID 88766923
1-phenylprop-2-enyl (Z)-hex-2-enoate
CID 25179403
1-phenoxyprop-2-enylbenzene
CID 11735962
1-methoxyprop-2-enylbenzene
CID 11029990
[(1S)-3-deuterio-1-phenylprop-2-enyl] methyl carbonate
CID 101333551
benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
CID 175153529
1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate
CID 166242807
1-(3-methylphenyl)prop-2-enyl hydrogen carbonate
CID 175208386

Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate?
The IUPAC name of benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate (CID 87327992) is benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate.
What is the SMILES notation for benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate?
The canonical SMILES for benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate is C=CC(OC(=S)c1ccccc1)c1ccccc1.O=C(S)c1ccccc1.
What is the InChIKey of benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate?
The InChIKey is HUDQVAFYPKCEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS.C7H6OS/c1-2-15(13-9-5-3-6-10-13)17-16(18)14-11-7-4-8-12-14;8-7(9)6-4-2-1-3-5-6/h2-12,15H,1H2;1-5H,(H,8,9).
What are the key properties of benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate?
benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate has a molecular weight of 392.55 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid;O-(1-phenylprop-2-enyl) benzenecarbothioate is sourced from PubChem (CID 87327992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).