(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

C18H28O8S8 — CID 102433272

IUPAC(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
SMILESOC[C@@H](O)CSC1=C(SC[C@H](O)CO)SC(=C2SC(SC[C@H](O)CO)=C(SC[C@H](O)CO)S2)S1
InChIInChI=1S/C18H28O8S8/c19-1-9(23)5-27-13-14(28-6-10(24)2-20)32-17(31-13)18-33-15(29-7-11(25)3-21)16(34-18)30-8-12(26)4-22/h9-12,19-26H,1-8H2/t9-,10-,11-,12-/m1/s1
InChIKeyRKNSTNULHJAHOB-DDHJBXDOSA-N
MW628.95 g/mol
LogP1.67
Rot. Bonds16

About (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

(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 (PubChem CID 102433272) has the molecular formula C18H28O8S8 and a molecular weight of 628.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102433272
Molecular FormulaC18H28O8S8
Molecular Weight628.95 g/mol
Exact Mass627.95
IUPAC Name(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
SMILESOC[C@@H](O)CSC1=C(SC[C@H](O)CO)SC(=C2SC(SC[C@H](O)CO)=C(SC[C@H](O)CO)S2)S1
InChIInChI=1S/C18H28O8S8/c19-1-9(23)5-27-13-14(28-6-10(24)2-20)32-17(31-13)18-33-15(29-7-11(25)3-21)16(34-18)30-8-12(26)4-22/h9-12,19-26H,1-8H2/t9-,10-,11-,12-/m1/s1
InChIKeyRKNSTNULHJAHOB-DDHJBXDOSA-N
XLogP1.67
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.95
LogP ≤ 51.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[[2-[4,5-bis[[(2S)-2-hydroxypropyl]sulfanyl]-1,3-dithiol-2-ylidene]-5-[(2S)-2-hydroxypropyl]sulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
CID 101476313
(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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H](O)CSC1=C(SC[C@H](O)CO)SC(=C2SC(SC[C@H](O)CO)=C(SC[C@H](O)CO)S2)S1.
What is the InChIKey of (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?
The InChIKey is RKNSTNULHJAHOB-DDHJBXDOSA-N. The full InChI is InChI=1S/C18H28O8S8/c19-1-9(23)5-27-13-14(28-6-10(24)2-20)32-17(31-13)18-33-15(29-7-11(25)3-21)16(34-18)30-8-12(26)4-22/h9-12,19-26H,1-8H2/t9-,10-,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.95 g/mol, XLogP of 1.67, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102433272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).