tridecane-7-thione

C13H26S — CID 13433382

IUPACtridecane-7-thione
SMILESCCCCCCC(=S)CCCCCC
InChIInChI=1S/C13H26S/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyCAVWTVGEJGKIDT-UHFFFAOYSA-N
MW214.42 g/mol
LogP5.30
Rot. Bonds10

About tridecane-7-thione

tridecane-7-thione (PubChem CID 13433382) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is tridecane-7-thione.

Molecular Properties

Compound Nametridecane-7-thione
PubChem CID13433382
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Nametridecane-7-thione
SMILESCCCCCCC(=S)CCCCCC
InChIInChI=1S/C13H26S/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyCAVWTVGEJGKIDT-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.42
LogP ≤ 55.30
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

tricosane-12-thione
CID 175705265
octadecane-9,10-dithione
CID 118647989
3-sulfanylidenedecanal
CID 57458817
nonanethioyl chloride
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 tridecane-7-thione?
The IUPAC name of tridecane-7-thione (CID 13433382) is tridecane-7-thione.
What is the SMILES notation for tridecane-7-thione?
The canonical SMILES for tridecane-7-thione is CCCCCCC(=S)CCCCCC.
What is the InChIKey of tridecane-7-thione?
The InChIKey is CAVWTVGEJGKIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of tridecane-7-thione?
tridecane-7-thione has a molecular weight of 214.42 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-7-thione is sourced from PubChem (CID 13433382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).