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

C15H26OS5 — CID 10619952

IUPAC4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione
SMILESCCCCCCSc1sc(=S)sc1SCCCCCCO
InChIInChI=1S/C15H26OS5/c1-2-3-4-8-11-18-13-14(21-15(17)20-13)19-12-9-6-5-7-10-16/h16H,2-12H2,1H3
InChIKeyARXGROCYCYEGMG-UHFFFAOYSA-N
MW382.71 g/mol
LogP6.86
Rot. Bonds13

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

4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione (PubChem CID 10619952) has the molecular formula C15H26OS5 and a molecular weight of 382.71 g/mol. Its IUPAC name is 4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione
PubChem CID10619952
Molecular FormulaC15H26OS5
Molecular Weight382.71 g/mol
Exact Mass382.06
IUPAC Name4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione
SMILESCCCCCCSc1sc(=S)sc1SCCCCCCO
InChIInChI=1S/C15H26OS5/c1-2-3-4-8-11-18-13-14(21-15(17)20-13)19-12-9-6-5-7-10-16/h16H,2-12H2,1H3
InChIKeyARXGROCYCYEGMG-UHFFFAOYSA-N
XLogP6.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.71
LogP ≤ 56.86
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-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione?
The IUPAC name of 4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione (CID 10619952) is 4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione.
What is the SMILES notation for 4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione?
The canonical SMILES for 4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione is CCCCCCSc1sc(=S)sc1SCCCCCCO.
What is the InChIKey of 4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione?
The InChIKey is ARXGROCYCYEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS5/c1-2-3-4-8-11-18-13-14(21-15(17)20-13)19-12-9-6-5-7-10-16/h16H,2-12H2,1H3.
What are the key properties of 4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione?
4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione has a molecular weight of 382.71 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione is sourced from PubChem (CID 10619952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).