octyl 3,3-diphenylprop-2-enedithioate

C23H28S2 — CID 102189607

IUPACoctyl 3,3-diphenylprop-2-enedithioate
SMILESCCCCCCCCSC(=S)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28S2/c1-2-3-4-5-6-13-18-25-23(24)19-22(20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7-12,14-17,19H,2-6,13,18H2,1H3
InChIKeyPPHZPPNTRZUVTN-UHFFFAOYSA-N
MW368.61 g/mol
LogP7.54
Rot. Bonds10

About octyl 3,3-diphenylprop-2-enedithioate

octyl 3,3-diphenylprop-2-enedithioate (PubChem CID 102189607) has the molecular formula C23H28S2 and a molecular weight of 368.61 g/mol. Its IUPAC name is octyl 3,3-diphenylprop-2-enedithioate.

Molecular Properties

Compound Nameoctyl 3,3-diphenylprop-2-enedithioate
PubChem CID102189607
Molecular FormulaC23H28S2
Molecular Weight368.61 g/mol
Exact Mass368.16
IUPAC Nameoctyl 3,3-diphenylprop-2-enedithioate
SMILESCCCCCCCCSC(=S)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28S2/c1-2-3-4-5-6-13-18-25-23(24)19-22(20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7-12,14-17,19H,2-6,13,18H2,1H3
InChIKeyPPHZPPNTRZUVTN-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 11616108
butyl benzenecarbodithioate
CID 578502
(1-dodecylsulfanyl-2-phenylethenyl)benzene
CID 72811867
[(3R)-3-methyl-1-phenyldec-1-enyl]benzene
CID 101447550
heptyl N-phenylcarbamodithioate
CID 86226187
nonyl N-phenylcarbamodithioate
CID 12948617
octadecyl prop-2-enedithioate
CID 15178433
1,1-diphenylhept-1-en-3-one
CID 69091035
sodium;hydride;1-phenyltetradec-1-enylbenzene
CID 173018182
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
S-dodecyl (3S)-5-oxo-3,5-diphenylpentanethioate
CID 11974271
(Z)-3-(4-aminophenyl)-N-decyl-3-phenylprop-2-enamide
CID 70542732

Frequently Asked Questions

What is the IUPAC name of octyl 3,3-diphenylprop-2-enedithioate?
The IUPAC name of octyl 3,3-diphenylprop-2-enedithioate (CID 102189607) is octyl 3,3-diphenylprop-2-enedithioate.
What is the SMILES notation for octyl 3,3-diphenylprop-2-enedithioate?
The canonical SMILES for octyl 3,3-diphenylprop-2-enedithioate is CCCCCCCCSC(=S)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of octyl 3,3-diphenylprop-2-enedithioate?
The InChIKey is PPHZPPNTRZUVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28S2/c1-2-3-4-5-6-13-18-25-23(24)19-22(20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7-12,14-17,19H,2-6,13,18H2,1H3.
What are the key properties of octyl 3,3-diphenylprop-2-enedithioate?
octyl 3,3-diphenylprop-2-enedithioate has a molecular weight of 368.61 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3,3-diphenylprop-2-enedithioate is sourced from PubChem (CID 102189607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).