3-undecylthiirane-2-thione

C13H24S2 — CID 174998073

IUPAC3-undecylthiirane-2-thione
SMILESCCCCCCCCCCCC1SC1=S
InChIInChI=1S/C13H24S2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15-12/h12H,2-11H2,1H3
InChIKeyPEZQIPQBIPYQLT-UHFFFAOYSA-N
MW244.47 g/mol
LogP5.35
Rot. Bonds10

About 3-undecylthiirane-2-thione

3-undecylthiirane-2-thione (PubChem CID 174998073) has the molecular formula C13H24S2 and a molecular weight of 244.47 g/mol. Its IUPAC name is 3-undecylthiirane-2-thione.

Molecular Properties

Compound Name3-undecylthiirane-2-thione
PubChem CID174998073
Molecular FormulaC13H24S2
Molecular Weight244.47 g/mol
Exact Mass244.13
IUPAC Name3-undecylthiirane-2-thione
SMILESCCCCCCCCCCCC1SC1=S
InChIInChI=1S/C13H24S2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15-12/h12H,2-11H2,1H3
InChIKeyPEZQIPQBIPYQLT-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione
CID 174998095
2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one
CID 135964445
3-octyl-3H-2-benzothiophen-1-one
CID 56970905
1-heptyl-2-methylidenecyclopropane
CID 173435427
5-hexyl-1,3-oxathiolane-2-thione
CID 10081655
henoctacontane
CID 22086342
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649

Frequently Asked Questions

What is the IUPAC name of 3-undecylthiirane-2-thione?
The IUPAC name of 3-undecylthiirane-2-thione (CID 174998073) is 3-undecylthiirane-2-thione.
What is the SMILES notation for 3-undecylthiirane-2-thione?
The canonical SMILES for 3-undecylthiirane-2-thione is CCCCCCCCCCCC1SC1=S.
What is the InChIKey of 3-undecylthiirane-2-thione?
The InChIKey is PEZQIPQBIPYQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15-12/h12H,2-11H2,1H3.
What are the key properties of 3-undecylthiirane-2-thione?
3-undecylthiirane-2-thione has a molecular weight of 244.47 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecylthiirane-2-thione is sourced from PubChem (CID 174998073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).