octacosanethial

C28H56S — CID 54432815

IUPACoctacosanethial
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC=S
InChIInChI=1S/C28H56S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3
InChIKeyWUILTKVODXJLGJ-UHFFFAOYSA-N
MW424.82 g/mol
LogP11.15
Rot. Bonds26

About octacosanethial

octacosanethial (PubChem CID 54432815) has the molecular formula C28H56S and a molecular weight of 424.82 g/mol. Its IUPAC name is octacosanethial.

Molecular Properties

Compound Nameoctacosanethial
PubChem CID54432815
Molecular FormulaC28H56S
Molecular Weight424.82 g/mol
Exact Mass424.41
IUPAC Nameoctacosanethial
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC=S
InChIInChI=1S/C28H56S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3
InChIKeyWUILTKVODXJLGJ-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.82
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(Z)-heptacos-11-ene
CID 56936074

Frequently Asked Questions

What is the IUPAC name of octacosanethial?
The IUPAC name of octacosanethial (CID 54432815) is octacosanethial.
What is the SMILES notation for octacosanethial?
The canonical SMILES for octacosanethial is CCCCCCCCCCCCCCCCCCCCCCCCCCCC=S.
What is the InChIKey of octacosanethial?
The InChIKey is WUILTKVODXJLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3.
What are the key properties of octacosanethial?
octacosanethial has a molecular weight of 424.82 g/mol, XLogP of 11.15, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacosanethial is sourced from PubChem (CID 54432815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).