tricosane-12-thione

C23H46S — CID 175705265

IUPACtricosane-12-thione
SMILESCCCCCCCCCCCC(=S)CCCCCCCCCCC
InChIInChI=1S/C23H46S/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyCOGUJXHGAALKNZ-UHFFFAOYSA-N
MW354.69 g/mol
LogP9.20
Rot. Bonds20

About tricosane-12-thione

tricosane-12-thione (PubChem CID 175705265) has the molecular formula C23H46S and a molecular weight of 354.69 g/mol. Its IUPAC name is tricosane-12-thione.

Molecular Properties

Compound Nametricosane-12-thione
PubChem CID175705265
Molecular FormulaC23H46S
Molecular Weight354.69 g/mol
Exact Mass354.33
IUPAC Nametricosane-12-thione
SMILESCCCCCCCCCCCC(=S)CCCCCCCCCCC
InChIInChI=1S/C23H46S/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyCOGUJXHGAALKNZ-UHFFFAOYSA-N
XLogP9.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.69
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tridecane-7-thione
CID 13433382
octadecane-9,10-dithione
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3-sulfanylidenedecanal
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CID 54550885
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
calcium bis(pentadecanethioate)
CID 141134589
9,10-dioctyloctadec-9-ene
CID 10814462
19-methylideneheptatriacontane;titanium
CID 174477367
2-methyldecane-3-thione
CID 57032635
methanol;undecane
CID 161373911
8,9-dimethylhexadec-8-ene
CID 140717938

Frequently Asked Questions

What is the IUPAC name of tricosane-12-thione?
The IUPAC name of tricosane-12-thione (CID 175705265) is tricosane-12-thione.
What is the SMILES notation for tricosane-12-thione?
The canonical SMILES for tricosane-12-thione is CCCCCCCCCCCC(=S)CCCCCCCCCCC.
What is the InChIKey of tricosane-12-thione?
The InChIKey is COGUJXHGAALKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46S/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of tricosane-12-thione?
tricosane-12-thione has a molecular weight of 354.69 g/mol, XLogP of 9.20, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tricosane-12-thione is sourced from PubChem (CID 175705265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).