(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

C14H16O4S8 — CID 100916906

IUPAC(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
SMILESO[C@@H]1CSC2=C(SC[C@H]1O)SC(=C1SC3=C(SC[C@@H](O)[C@H](O)CS3)S1)S2
InChIInChI=1S/C14H16O4S8/c15-5-1-19-9-10(20-2-6(5)16)24-13(23-9)14-25-11-12(26-14)22-4-8(18)7(17)3-21-11/h5-8,15-18H,1-4H2/t5-,6-,7-,8-/m1/s1
InChIKeyLMQXMGSIZRRTFY-WCTZXXKLSA-N
MW504.81 g/mol
LogP3.73
Rot. Bonds

About (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

(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 (PubChem CID 100916906) has the molecular formula C14H16O4S8 and a molecular weight of 504.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100916906
Molecular FormulaC14H16O4S8
Molecular Weight504.81 g/mol
Exact Mass503.88
IUPAC Name(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
SMILESO[C@@H]1CSC2=C(SC[C@H]1O)SC(=C1SC3=C(SC[C@@H](O)[C@H](O)CS3)S1)S2
InChIInChI=1S/C14H16O4S8/c15-5-1-19-9-10(20-2-6(5)16)24-13(23-9)14-25-11-12(26-14)22-4-8(18)7(17)3-21-11/h5-8,15-18H,1-4H2/t5-,6-,7-,8-/m1/s1
InChIKeyLMQXMGSIZRRTFY-WCTZXXKLSA-N
XLogP3.73
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2R)-3-[[2-[4,5-bis[[(2R)-2,3-dihydroxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[(2R)-2,3-dihydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propane-1,2-diol
CID 102433272
(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)-3-[[2-[4,5-bis[[(2R)-2-hydroxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[(2R)-2,3-dihydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propane-1,2-diol
CID 102433274

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1CSC2=C(SC[C@H]1O)SC(=C1SC3=C(SC[C@@H](O)[C@H](O)CS3)S1)S2.
What is the InChIKey of (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?
The InChIKey is LMQXMGSIZRRTFY-WCTZXXKLSA-N. The full InChI is InChI=1S/C14H16O4S8/c15-5-1-19-9-10(20-2-6(5)16)24-13(23-9)14-25-11-12(26-14)22-4-8(18)7(17)3-21-11/h5-8,15-18H,1-4H2/t5-,6-,7-,8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.81 g/mol, XLogP of 3.73, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100916906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).