(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

C18H28O4S8 — CID 101476313

IUPAC(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
SMILESC[C@H](O)CSC1=C(SC[C@H](C)O)SC(=C2SC(SC[C@H](C)O)=C(SC[C@H](C)O)S2)S1
InChIInChI=1S/C18H28O4S8/c1-9(19)5-23-13-14(24-6-10(2)20)28-17(27-13)18-29-15(25-7-11(3)21)16(30-18)26-8-12(4)22/h9-12,19-22H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyWBLZKVRYUUCWSP-BJDJZHNGSA-N
MW564.95 g/mol
LogP5.78
Rot. Bonds12

About (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

(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 (PubChem CID 101476313) has the molecular formula C18H28O4S8 and a molecular weight of 564.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101476313
Molecular FormulaC18H28O4S8
Molecular Weight564.95 g/mol
Exact Mass563.98
IUPAC Name(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
SMILESC[C@H](O)CSC1=C(SC[C@H](C)O)SC(=C2SC(SC[C@H](C)O)=C(SC[C@H](C)O)S2)S1
InChIInChI=1S/C18H28O4S8/c1-9(19)5-23-13-14(24-6-10(2)20)28-17(27-13)18-29-15(25-7-11(3)21)16(30-18)26-8-12(4)22/h9-12,19-22H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1
InChIKeyWBLZKVRYUUCWSP-BJDJZHNGSA-N
XLogP5.78
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.95
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[4,5-Bis(2-hydroxyethylsulfanyl)-1,3-dithiol-2-ylidene]-5-propylsulfanyl-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 89503583
3-[[(2Z)-2-[4-(3-hydroxypropylsulfanyl)-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 10790776
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 11797009
3-[[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(3-hydroxypropylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propan-1-ol
CID 15352108
(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-[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-[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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)CSC1=C(SC[C@H](C)O)SC(=C2SC(SC[C@H](C)O)=C(SC[C@H](C)O)S2)S1.
What is the InChIKey of (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?
The InChIKey is WBLZKVRYUUCWSP-BJDJZHNGSA-N. The full InChI is InChI=1S/C18H28O4S8/c1-9(19)5-23-13-14(24-6-10(2)20)28-17(27-13)18-29-15(25-7-11(3)21)16(30-18)26-8-12(4)22/h9-12,19-22H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.95 g/mol, XLogP of 5.78, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101476313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).