tridecane-2,12-dithiol

C13H28S2 — CID 118018691

IUPACtridecane-2,12-dithiol
SMILESCC(S)CCCCCCCCCC(C)S
InChIInChI=1S/C13H28S2/c1-12(14)10-8-6-4-3-5-7-9-11-13(2)15/h12-15H,3-11H2,1-2H3
InChIKeyQXWAEWNYRGFKBJ-UHFFFAOYSA-N
MW248.50 g/mol
LogP5.13
Rot. Bonds10

About tridecane-2,12-dithiol

tridecane-2,12-dithiol (PubChem CID 118018691) has the molecular formula C13H28S2 and a molecular weight of 248.50 g/mol. Its IUPAC name is tridecane-2,12-dithiol.

Molecular Properties

Compound Nametridecane-2,12-dithiol
PubChem CID118018691
Molecular FormulaC13H28S2
Molecular Weight248.50 g/mol
Exact Mass248.16
IUPAC Nametridecane-2,12-dithiol
SMILESCC(S)CCCCCCCCCC(C)S
InChIInChI=1S/C13H28S2/c1-12(14)10-8-6-4-3-5-7-9-11-13(2)15/h12-15H,3-11H2,1-2H3
InChIKeyQXWAEWNYRGFKBJ-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.50
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 151049978
11-sulfanyldodecylphosphonic acid
CID 171475657
6-ethylundecane-2-thiol
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nonane-2,6-dithiol
CID 20551714
butane-1,3-dithiol
CID 520119
5-methylhexane-2-thiol
CID 43124113
8-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]octane-2-thiol
CID 138728442
2,22-dimethyltricosane
CID 58100191
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CID 161261647
4-(3-sulfanylbutoxy)butane-2-thiol
CID 87208287
4-aminobutane-2-thiol;hydrochloride
CID 86083804
4-hexoxybutane-2-thiol
CID 21429504

Frequently Asked Questions

What is the IUPAC name of tridecane-2,12-dithiol?
The IUPAC name of tridecane-2,12-dithiol (CID 118018691) is tridecane-2,12-dithiol.
What is the SMILES notation for tridecane-2,12-dithiol?
The canonical SMILES for tridecane-2,12-dithiol is CC(S)CCCCCCCCCC(C)S.
What is the InChIKey of tridecane-2,12-dithiol?
The InChIKey is QXWAEWNYRGFKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S2/c1-12(14)10-8-6-4-3-5-7-9-11-13(2)15/h12-15H,3-11H2,1-2H3.
What are the key properties of tridecane-2,12-dithiol?
tridecane-2,12-dithiol has a molecular weight of 248.50 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecane-2,12-dithiol is sourced from PubChem (CID 118018691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).