(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

C14H18O4S8 — CID 102433273

IUPAC(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
SMILESOC[C@@H](O)CSC1=C(SC[C@H](O)CO)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C14H18O4S8/c15-3-7(17)5-21-11-12(22-6-8(18)4-16)26-14(25-11)13-23-9-10(24-13)20-2-1-19-9/h7-8,15-18H,1-6H2/t7-,8-/m1/s1
InChIKeyYDTRDOZAVRLVOH-HTQZYQBOSA-N
MW506.83 g/mol
LogP3.98
Rot. Bonds8

About (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

(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 (PubChem CID 102433273) has the molecular formula C14H18O4S8 and a molecular weight of 506.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102433273
Molecular FormulaC14H18O4S8
Molecular Weight506.83 g/mol
Exact Mass505.90
IUPAC Name(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
SMILESOC[C@@H](O)CSC1=C(SC[C@H](O)CO)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C14H18O4S8/c15-3-7(17)5-21-11-12(22-6-8(18)4-16)26-14(25-11)13-23-9-10(24-13)20-2-1-19-9/h7-8,15-18H,1-6H2/t7-,8-/m1/s1
InChIKeyYDTRDOZAVRLVOH-HTQZYQBOSA-N
XLogP3.98
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H](O)CSC1=C(SC[C@H](O)CO)SC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of (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?
The InChIKey is YDTRDOZAVRLVOH-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H18O4S8/c15-3-7(17)5-21-11-12(22-6-8(18)4-16)26-14(25-11)13-23-9-10(24-13)20-2-1-19-9/h7-8,15-18H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.83 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102433273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).