4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione

C10H16OS5 — CID 10710274

IUPAC4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione
SMILESCSc1sc(=S)sc1SCCCCCCO
InChIInChI=1S/C10H16OS5/c1-13-8-9(16-10(12)15-8)14-7-5-3-2-4-6-11/h11H,2-7H2,1H3
InChIKeyUFQYLYNYGZSHDI-UHFFFAOYSA-N
MW312.57 g/mol
LogP4.91
Rot. Bonds8

About 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione

4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione (PubChem CID 10710274) has the molecular formula C10H16OS5 and a molecular weight of 312.57 g/mol. Its IUPAC name is 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione
PubChem CID10710274
Molecular FormulaC10H16OS5
Molecular Weight312.57 g/mol
Exact Mass311.98
IUPAC Name4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione
SMILESCSc1sc(=S)sc1SCCCCCCO
InChIInChI=1S/C10H16OS5/c1-13-8-9(16-10(12)15-8)14-7-5-3-2-4-6-11/h11H,2-7H2,1H3
InChIKeyUFQYLYNYGZSHDI-UHFFFAOYSA-N
XLogP4.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione?
The IUPAC name of 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione (CID 10710274) is 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione.
What is the SMILES notation for 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione?
The canonical SMILES for 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione is CSc1sc(=S)sc1SCCCCCCO.
What is the InChIKey of 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione?
The InChIKey is UFQYLYNYGZSHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS5/c1-13-8-9(16-10(12)15-8)14-7-5-3-2-4-6-11/h11H,2-7H2,1H3.
What are the key properties of 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione?
4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione has a molecular weight of 312.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione is sourced from PubChem (CID 10710274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).