1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol

C21H20OS16 — CID 102145931

IUPAC1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
SMILESCSC1=C(SCC(O)CSC2=C(SC)SC(=C3SC4=C(SCCS4)S3)S2)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C21H20OS16/c1-23-10-12(33-18(31-10)20-35-14-15(36-20)26-4-3-25-14)29-7-9(22)8-30-13-11(24-2)32-19(34-13)21-37-16-17(38-21)28-6-5-27-16/h9,22H,3-8H2,1-2H3
InChIKeySTTOJKOIEIEJJE-UHFFFAOYSA-N
MW801.46 g/mol
LogP12.18
Rot. Bonds8

About 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol

1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol (PubChem CID 102145931) has the molecular formula C21H20OS16 and a molecular weight of 801.46 g/mol. Its IUPAC name is 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
PubChem CID102145931
Molecular FormulaC21H20OS16
Molecular Weight801.46 g/mol
Exact Mass799.70
IUPAC Name1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol
SMILESCSC1=C(SCC(O)CSC2=C(SC)SC(=C3SC4=C(SCCS4)S3)S2)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C21H20OS16/c1-23-10-12(33-18(31-10)20-35-14-15(36-20)26-4-3-25-14)29-7-9(22)8-30-13-11(24-2)32-19(34-13)21-37-16-17(38-21)28-6-5-27-16/h9,22H,3-8H2,1-2H3
InChIKeySTTOJKOIEIEJJE-UHFFFAOYSA-N
XLogP12.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.46
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(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)-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 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol (CID 102145931) is 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol is CSC1=C(SCC(O)CSC2=C(SC)SC(=C3SC4=C(SCCS4)S3)S2)SC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol?
The InChIKey is STTOJKOIEIEJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20OS16/c1-23-10-12(33-18(31-10)20-35-14-15(36-20)26-4-3-25-14)29-7-9(22)8-30-13-11(24-2)32-19(34-13)21-37-16-17(38-21)28-6-5-27-16/h9,22H,3-8H2,1-2H3.
What are the key properties of 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol?
1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol has a molecular weight of 801.46 g/mol, XLogP of 12.18, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 102145931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).