2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol

C11H14OS6 — CID 11439651

IUPAC2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCSC1=C(C)S/C(=C2/SC(C)=C(SCCO)S2)S1
InChIInChI=1S/C11H14OS6/c1-6-8(13-3)17-10(15-6)11-16-7(2)9(18-11)14-5-4-12/h12H,4-5H2,1-3H3/b11-10+
InChIKeyJXIXJZRRVAGEKL-ZHACJKMWSA-N
MW354.63 g/mol
LogP5.54
Rot. Bonds4

About 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol

2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol (PubChem CID 11439651) has the molecular formula C11H14OS6 and a molecular weight of 354.63 g/mol. Its IUPAC name is 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol
PubChem CID11439651
Molecular FormulaC11H14OS6
Molecular Weight354.63 g/mol
Exact Mass353.94
IUPAC Name2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCSC1=C(C)S/C(=C2/SC(C)=C(SCCO)S2)S1
InChIInChI=1S/C11H14OS6/c1-6-8(13-3)17-10(15-6)11-16-7(2)9(18-11)14-5-4-12/h12H,4-5H2,1-3H3/b11-10+
InChIKeyJXIXJZRRVAGEKL-ZHACJKMWSA-N
XLogP5.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol with MolForge

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Related Compounds

{2-[4,5-Bis(methylsulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiol-4-yl}methanol
CID 71353975
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-propylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 89503583
2-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 10883227
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-[[2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11416028
2-[[2-(1,3-Dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 11778439
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 11797009
2-[[2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 15365175
2-[[2-(4,5-Dimethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 15365183

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol (CID 11439651) is 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol is CSC1=C(C)S/C(=C2/SC(C)=C(SCCO)S2)S1.
What is the InChIKey of 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The InChIKey is JXIXJZRRVAGEKL-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H14OS6/c1-6-8(13-3)17-10(15-6)11-16-7(2)9(18-11)14-5-4-12/h12H,4-5H2,1-3H3/b11-10+.
What are the key properties of 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol?
2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol has a molecular weight of 354.63 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-5-methyl-2-(4-methyl-5-methylsulfanyl-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 11439651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).