(6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol

C12H12O2S8 — CID 643183

IUPAC(6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol
SMILESO[C@@H]1CSC2=C(SC[C@H]1O)SC(=C1SC3=C(SCCS3)S1)S2
InChIInChI=1S/C12H12O2S8/c13-5-3-17-9-10(18-4-6(5)14)22-12(21-9)11-19-7-8(20-11)16-2-1-15-7/h5-6,13-14H,1-4H2/t5-,6-/m1/s1
InChIKeyAGNHVNPNHVLJGR-PHDIDXHHSA-N
MW444.76 g/mol
LogP5.01
Rot. Bonds

About (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol

(6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol (PubChem CID 643183) has the molecular formula C12H12O2S8 and a molecular weight of 444.76 g/mol. Its IUPAC name is (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol.

Molecular Properties

Compound Name(6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol
PubChem CID643183
Molecular FormulaC12H12O2S8
Molecular Weight444.76 g/mol
Exact Mass443.86
IUPAC Name(6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol
SMILESO[C@@H]1CSC2=C(SC[C@H]1O)SC(=C1SC3=C(SCCS3)S1)S2
InChIInChI=1S/C12H12O2S8/c13-5-3-17-9-10(18-4-6(5)14)22-12(21-9)11-19-7-8(20-11)16-2-1-15-7/h5-6,13-14H,1-4H2/t5-,6-/m1/s1
InChIKeyAGNHVNPNHVLJGR-PHDIDXHHSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol with MolForge

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Related Compounds

(6R,7R)-2-[(6R,7R)-6,7-dihydroxy-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-ylidene]-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol
CID 10815402
(6R,7R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol
CID 10837036
(6S,7S)-2-[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-ylidene]-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol
CID 100916906
[(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
(2S)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
CID 102433271
(2R)-3-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2R)-2,3-dihydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propane-1,2-diol
CID 102433273
(2R)-1-[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
CID 177512398
[(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 (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol?
The IUPAC name of (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol (CID 643183) is (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol.
What is the SMILES notation for (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol?
The canonical SMILES for (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol is O[C@@H]1CSC2=C(SC[C@H]1O)SC(=C1SC3=C(SCCS3)S1)S2.
What is the InChIKey of (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol?
The InChIKey is AGNHVNPNHVLJGR-PHDIDXHHSA-N. The full InChI is InChI=1S/C12H12O2S8/c13-5-3-17-9-10(18-4-6(5)14)22-12(21-9)11-19-7-8(20-11)16-2-1-15-7/h5-6,13-14H,1-4H2/t5-,6-/m1/s1.
What are the key properties of (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol?
(6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol has a molecular weight of 444.76 g/mol, XLogP of 5.01, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine-6,7-diol is sourced from PubChem (CID 643183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).