[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

C10H13NO2S8 — CID 143407047

IUPAC[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
SMILESOCC1CSC(S)=C(SN2SC3=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
InChIKeyNSYXOSHOJPROAB-UHFFFAOYSA-N
MW435.76 g/mol
LogP4.11
Rot. Bonds4

About [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

[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 (PubChem CID 143407047) has the molecular formula C10H13NO2S8 and a molecular weight of 435.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143407047
Molecular FormulaC10H13NO2S8
Molecular Weight435.76 g/mol
Exact Mass434.87
IUPAC Name[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
SMILESOCC1CSC(S)=C(SN2SC3=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
InChIKeyNSYXOSHOJPROAB-UHFFFAOYSA-N
XLogP4.11
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.76
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[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
[(5R)-2-(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 10501953
[2-(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 11350525
[(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
[(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-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-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol (CID 143407047) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is OCC1CSC(S)=C(SN2SC3=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-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol?
The InChIKey is NSYXOSHOJPROAB-UHFFFAOYSA-N. 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.
What are the key properties of [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?
[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 has a molecular weight of 435.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 11 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-yl]sulfanyl]-5-sulfanyl-2,3-dihydro-1,4-dithiin-2-yl]methanol is sourced from PubChem (CID 143407047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).