14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione

C65H116S4 — CID 19038965

IUPAC14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione
SMILESC=C(CCCCCCCCCCCCC)C(=S)C(C(=S)C(=C)CCCCCCCCCCCCC)(C(=S)C(=C)CCCCCCCCCCCCC)C(=S)C(=C)CCCCCCCCCCCCC
InChIInChI=1S/C65H116S4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57(5)61(66)65(62(67)58(6)54-50-46-42-38-34-30-26-22-18-14-10-2,63(68)59(7)55-51-47-43-39-35-31-27-23-19-15-11-3)64(69)60(8)56-52-48-44-40-36-32-28-24-20-16-12-4/h5-56H2,1-4H3
InChIKeyWFJNRTROYXHXCI-UHFFFAOYSA-N
MW1025.91 g/mol
LogP24.48
Rot. Bonds56

About 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione

14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione (PubChem CID 19038965) has the molecular formula C65H116S4 and a molecular weight of 1025.91 g/mol. Its IUPAC name is 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione.

Molecular Properties

Compound Name14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione
PubChem CID19038965
Molecular FormulaC65H116S4
Molecular Weight1025.91 g/mol
Exact Mass1024.80
IUPAC Name14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione
SMILESC=C(CCCCCCCCCCCCC)C(=S)C(C(=S)C(=C)CCCCCCCCCCCCC)(C(=S)C(=C)CCCCCCCCCCCCC)C(=S)C(=C)CCCCCCCCCCCCC
InChIInChI=1S/C65H116S4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57(5)61(66)65(62(67)58(6)54-50-46-42-38-34-30-26-22-18-14-10-2,63(68)59(7)55-51-47-43-39-35-31-27-23-19-15-11-3)64(69)60(8)56-52-48-44-40-36-32-28-24-20-16-12-4/h5-56H2,1-4H3
InChIKeyWFJNRTROYXHXCI-UHFFFAOYSA-N
XLogP24.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.91
LogP ≤ 524.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione?
The IUPAC name of 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione (CID 19038965) is 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione.
What is the SMILES notation for 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione?
The canonical SMILES for 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione is C=C(CCCCCCCCCCCCC)C(=S)C(C(=S)C(=C)CCCCCCCCCCCCC)(C(=S)C(=C)CCCCCCCCCCCCC)C(=S)C(=C)CCCCCCCCCCCCC.
What is the InChIKey of 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione?
The InChIKey is WFJNRTROYXHXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H116S4/c1-9-13-17-21-25-29-33-37-41-45-49-53-57(5)61(66)65(62(67)58(6)54-50-46-42-38-34-30-26-22-18-14-10-2,63(68)59(7)55-51-47-43-39-35-31-27-23-19-15-11-3)64(69)60(8)56-52-48-44-40-36-32-28-24-20-16-12-4/h5-56H2,1-4H3.
What are the key properties of 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione?
14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione has a molecular weight of 1025.91 g/mol, XLogP of 24.48, 56 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,18-dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione is sourced from PubChem (CID 19038965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).