[6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol

C10H14NO2S8+ — CID 143407046

IUPAC[6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol
SMILESOCC1CSC(S)=C(S[NH+]2SC3=C(SC(CO)CS3)S2)S1
InChIInChI=1S/C10H13NO2S8/c12-1-5-3-15-7(14)8(17-5)19-11-20-9-10(21-11)18-6(2-13)4-16-9/h5-6,12-14H,1-4H2/p+1
InChIKeyNSYXOSHOJPROAB-UHFFFAOYSA-O
MW436.76 g/mol
LogP2.69
Rot. Bonds4

About [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol

[6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol (PubChem CID 143407046) has the molecular formula C10H14NO2S8+ and a molecular weight of 436.76 g/mol. Its IUPAC name is [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol.

Molecular Properties

Compound Name[6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol
PubChem CID143407046
Molecular FormulaC10H14NO2S8+
Molecular Weight436.76 g/mol
Exact Mass435.88
IUPAC Name[6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol
SMILESOCC1CSC(S)=C(S[NH+]2SC3=C(SC(CO)CS3)S2)S1
InChIInChI=1S/C10H13NO2S8/c12-1-5-3-15-7(14)8(17-5)19-11-20-9-10(21-11)18-6(2-13)4-16-9/h5-6,12-14H,1-4H2/p+1
InChIKeyNSYXOSHOJPROAB-UHFFFAOYSA-O
XLogP2.69
TPSA44.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.76
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol with MolForge

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Related Compounds

[(2E)-2-[5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 15339171
[6-[[5-(Hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol
CID 143407047
[(2Z)-2-[5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 177516525

Frequently Asked Questions

What is the IUPAC name of [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol?
The IUPAC name of [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol (CID 143407046) is [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol.
What is the SMILES notation for [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol?
The canonical SMILES for [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol is OCC1CSC(S)=C(S[NH+]2SC3=C(SC(CO)CS3)S2)S1.
What is the InChIKey of [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol?
The InChIKey is NSYXOSHOJPROAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13NO2S8/c12-1-5-3-15-7(14)8(17-5)19-11-20-9-10(21-11)18-6(2-13)4-16-9/h5-6,12-14H,1-4H2/p+1.
What are the key properties of [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol?
[6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol has a molecular weight of 436.76 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-(hydroxymethyl)-5,6-dihydro-[1,4]dithiino[2,3-d][1,3,2]dithiazol-2-ium-2-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol is sourced from PubChem (CID 143407046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).