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

C12H16OS8 — CID 11797009

IUPAC3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
SMILESCSC1=C(SC)SC(=C2SC(SC)=C(SCCCO)S2)S1
InChIInChI=1S/C12H16OS8/c1-14-7-8(15-2)19-11(18-7)12-20-9(16-3)10(21-12)17-6-4-5-13/h13H,4-6H2,1-3H3
InChIKeyRPZQWSDMOSHHFD-UHFFFAOYSA-N
MW432.80 g/mol
LogP6.53
Rot. Bonds7

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

3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol (PubChem CID 11797009) has the molecular formula C12H16OS8 and a molecular weight of 432.80 g/mol. Its IUPAC name is 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
PubChem CID11797009
Molecular FormulaC12H16OS8
Molecular Weight432.80 g/mol
Exact Mass431.90
IUPAC Name3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
SMILESCSC1=C(SC)SC(=C2SC(SC)=C(SCCCO)S2)S1
InChIInChI=1S/C12H16OS8/c1-14-7-8(15-2)19-11(18-7)12-20-9(16-3)10(21-12)17-6-4-5-13/h13H,4-6H2,1-3H3
InChIKeyRPZQWSDMOSHHFD-UHFFFAOYSA-N
XLogP6.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.80
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-1-[[2-[4,5-bis[[(2S)-2-hydroxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
CID 101476313
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-propylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 89503583
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
2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11315132
2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11439651
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
[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 101064871
[(5S,6S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-methyl-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 101512659
[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol
CID 101949472
6-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]hexan-1-ol
CID 102206492

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol (CID 11797009) is 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol is CSC1=C(SC)SC(=C2SC(SC)=C(SCCCO)S2)S1.
What is the InChIKey of 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol?
The InChIKey is RPZQWSDMOSHHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS8/c1-14-7-8(15-2)19-11(18-7)12-20-9(16-3)10(21-12)17-6-4-5-13/h13H,4-6H2,1-3H3.
What are the key properties of 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol?
3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol has a molecular weight of 432.80 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 11797009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).