trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione

C14H26S7 — CID 174998095

IUPACtrisulfanylmethanedithioic acid;3-undecylthiirane-2-thione
SMILESCCCCCCCCCCCC1SC1=S.S=C(S)SSS
InChIInChI=1S/C13H24S2.CH2S5/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15-12;2-1(3)5-6-4/h12H,2-11H2,1H3;4H,(H,2,3)
InChIKeyAGANPAABLADOLX-UHFFFAOYSA-N
MW418.83 g/mol
LogP7.78
Rot. Bonds11

About trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione

trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione (PubChem CID 174998095) has the molecular formula C14H26S7 and a molecular weight of 418.83 g/mol. Its IUPAC name is trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione.

Molecular Properties

Compound Nametrisulfanylmethanedithioic acid;3-undecylthiirane-2-thione
PubChem CID174998095
Molecular FormulaC14H26S7
Molecular Weight418.83 g/mol
Exact Mass418.01
IUPAC Nametrisulfanylmethanedithioic acid;3-undecylthiirane-2-thione
SMILESCCCCCCCCCCCC1SC1=S.S=C(S)SSS
InChIInChI=1S/C13H24S2.CH2S5/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15-12;2-1(3)5-6-4/h12H,2-11H2,1H3;4H,(H,2,3)
InChIKeyAGANPAABLADOLX-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.83
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-undecylthiirane-2-thione
CID 174998073
(2-hexylcyclobutylidene)methanedithiol
CID 88818630
zinc;carbamodithioic acid;bis(octane)
CID 159990325
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
6-heptyloxane-2-thione
CID 91750118
2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one
CID 135964445
7-hexyloxepane-2-thione
CID 134893057
(5R)-5-hexyloxolane-2-thione
CID 11953374
1-heptyl-2-methylidenecyclopropane
CID 173435427
5-hexyl-1,3-oxathiolane-2-thione
CID 10081655
1-[(E)-12-(2-methylidene-4-oxo-1,3-thiazolidin-5-yl)dodec-5-enyl]-3-pentylurea
CID 90132320
6-heptylthian-2-one
CID 6431114

Frequently Asked Questions

What is the IUPAC name of trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione?
The IUPAC name of trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione (CID 174998095) is trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione.
What is the SMILES notation for trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione?
The canonical SMILES for trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione is CCCCCCCCCCCC1SC1=S.S=C(S)SSS.
What is the InChIKey of trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione?
The InChIKey is AGANPAABLADOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2.CH2S5/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15-12;2-1(3)5-6-4/h12H,2-11H2,1H3;4H,(H,2,3).
What are the key properties of trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione?
trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione has a molecular weight of 418.83 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisulfanylmethanedithioic acid;3-undecylthiirane-2-thione is sourced from PubChem (CID 174998095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).