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

C12H16O2S6 — CID 11315132

IUPAC2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCC1=C(SCCO)S/C(=C2\SC(C)=C(SCCO)S2)S1
InChIInChI=1S/C12H16O2S6/c1-7-9(15-5-3-13)19-11(17-7)12-18-8(2)10(20-12)16-6-4-14/h13-14H,3-6H2,1-2H3/b12-11+
InChIKeyDLGNCAJHZLPYPD-VAWYXSNFSA-N
MW384.66 g/mol
LogP4.90
Rot. Bonds6

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

2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol (PubChem CID 11315132) has the molecular formula C12H16O2S6 and a molecular weight of 384.66 g/mol. Its IUPAC name is 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol
PubChem CID11315132
Molecular FormulaC12H16O2S6
Molecular Weight384.66 g/mol
Exact Mass383.95
IUPAC Name2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCC1=C(SCCO)S/C(=C2\SC(C)=C(SCCO)S2)S1
InChIInChI=1S/C12H16O2S6/c1-7-9(15-5-3-13)19-11(17-7)12-18-8(2)10(20-12)16-6-4-14/h13-14H,3-6H2,1-2H3/b12-11+
InChIKeyDLGNCAJHZLPYPD-VAWYXSNFSA-N
XLogP4.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.66
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 5136326
2-[[2-(4,5-Diethyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 5109028
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-Ethyl-5-methyl-1,3-dithiol-2-ylidene)-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 89503631
2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-yl]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 123608552
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049375
[2-[2-[[4-(Hydroxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiol-4-yl]methanol
CID 141049601
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)-5-ethylsulfanyl-2-[4-ethylsulfanyl-5-(2-hydroxyethylsulfanyl)-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethanol
CID 10865261
2-[[(2E)-4-ethylselanyl-2-[4-ethylselanyl-5-(2-hydroxyethylsulfanyl)-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-5-yl]sulfanyl]ethanol
CID 10876086
2-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 10883227
2-[[(2E)-4-ethylsulfanyl-2-[4-ethylsulfanyl-5-(2-hydroxyethylsulfanyl)-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-5-yl]sulfanyl]ethanol
CID 11071882

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol (CID 11315132) is 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol is CC1=C(SCCO)S/C(=C2\SC(C)=C(SCCO)S2)S1.
What is the InChIKey of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol?
The InChIKey is DLGNCAJHZLPYPD-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H16O2S6/c1-7-9(15-5-3-13)19-11(17-7)12-18-8(2)10(20-12)16-6-4-14/h13-14H,3-6H2,1-2H3/b12-11+.
What are the key properties of 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol?
2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol has a molecular weight of 384.66 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-[4-(2-hydroxyethylsulfanyl)-5-methyl-1,3-dithiol-2-ylidene]-5-methyl-1,3-dithiol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 11315132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).