6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol

C15H22OS8 — CID 102206492

IUPAC6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol
SMILESCSC1=C(SC)SC(=C2SC(SC)=C(SCCCCCCO)S2)S1
InChIInChI=1S/C15H22OS8/c1-17-10-11(18-2)22-14(21-10)15-23-12(19-3)13(24-15)20-9-7-5-4-6-8-16/h16H,4-9H2,1-3H3
InChIKeyLQKDKPWBKMSAFX-UHFFFAOYSA-N
MW474.88 g/mol
LogP7.70
Rot. Bonds10

About 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol

6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol (PubChem CID 102206492) has the molecular formula C15H22OS8 and a molecular weight of 474.88 g/mol. Its IUPAC name is 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol.

Molecular Properties

Compound Name6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol
PubChem CID102206492
Molecular FormulaC15H22OS8
Molecular Weight474.88 g/mol
Exact Mass473.94
IUPAC Name6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol
SMILESCSC1=C(SC)SC(=C2SC(SC)=C(SCCCCCCO)S2)S1
InChIInChI=1S/C15H22OS8/c1-17-10-11(18-2)22-14(21-10)15-23-12(19-3)13(24-15)20-9-7-5-4-6-8-16/h16H,4-9H2,1-3H3
InChIKeyLQKDKPWBKMSAFX-UHFFFAOYSA-N
XLogP7.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.88
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol with MolForge

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Related Compounds

4,5-Bis(methylsulfanyl)hexan-1-ol
CID 175723867
4-Hexylsulfanyl-5-(6-hydroxyhexylsulfanyl)-1,3-dithiole-2-thione
CID 10619952
4-(6-Hydroxyhexylsulfanyl)-5-methylsulfanyl-1,3-dithiole-2-thione
CID 10710274
3-[[(2Z)-2-[4-(3-hydroxypropylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 10790776
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 11797009
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 15352108
6-[(Z)-2-heptylsulfanyl-1,2-bis(sulfanyl)ethenyl]sulfanylhexan-1-ol
CID 102134419

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol?
The IUPAC name of 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol (CID 102206492) is 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol.
What is the SMILES notation for 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol?
The canonical SMILES for 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol is CSC1=C(SC)SC(=C2SC(SC)=C(SCCCCCCO)S2)S1.
What is the InChIKey of 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol?
The InChIKey is LQKDKPWBKMSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS8/c1-17-10-11(18-2)22-14(21-10)15-23-12(19-3)13(24-15)20-9-7-5-4-6-8-16/h16H,4-9H2,1-3H3.
What are the key properties of 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol?
6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol has a molecular weight of 474.88 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol is sourced from PubChem (CID 102206492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).