octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione

C18H2S — CID 21019471

IUPACoctadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=S
InChIInChI=1S/C18H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h1H2
InChIKeyYWTADLYIFAQZHN-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.25
Rot. Bonds

About octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione

octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione (PubChem CID 21019471) has the molecular formula C18H2S and a molecular weight of 250.28 g/mol. Its IUPAC name is octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione.

Molecular Properties

Compound Nameoctadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione
PubChem CID21019471
Molecular FormulaC18H2S
Molecular Weight250.28 g/mol
Exact Mass249.99
IUPAC Nameoctadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=S
InChIInChI=1S/C18H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h1H2
InChIKeyYWTADLYIFAQZHN-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione?
The IUPAC name of octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione (CID 21019471) is octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione.
What is the SMILES notation for octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione?
The canonical SMILES for octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=S.
What is the InChIKey of octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione?
The InChIKey is YWTADLYIFAQZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h1H2.
What are the key properties of octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione?
octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione has a molecular weight of 250.28 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-heptadecaene-1-thione is sourced from PubChem (CID 21019471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).