methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate

C11H10O3S6 — CID 10714946

IUPACmethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(CO)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C11H10O3S6/c1-14-7(13)6-5(4-12)17-10(18-6)11-19-8-9(20-11)16-3-2-15-8/h12H,2-4H2,1H3
InChIKeyAWDVDGIBURZORN-UHFFFAOYSA-N
MW382.60 g/mol
LogP4.06
Rot. Bonds2

About methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate

methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate (PubChem CID 10714946) has the molecular formula C11H10O3S6 and a molecular weight of 382.60 g/mol. Its IUPAC name is methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
PubChem CID10714946
Molecular FormulaC11H10O3S6
Molecular Weight382.60 g/mol
Exact Mass381.90
IUPAC Namemethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=C(CO)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C11H10O3S6/c1-14-7(13)6-5(4-12)17-10(18-6)11-19-8-9(20-11)16-3-2-15-8/h12H,2-4H2,1H3
InChIKeyAWDVDGIBURZORN-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate with MolForge

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Related Compounds

Dimethyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11069623
Dimethyl 2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15397176
Dimethyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 15397177
Methyl 2-[4,5-bis(hydroxymethyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
CID 15397178
methyl (2Z)-5-(hydroxymethyl)-2-[4-(hydroxymethyl)-5-methoxycarbonyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4-carboxylate
CID 177495495

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate (CID 10714946) is methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate is COC(=O)C1=C(CO)SC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The InChIKey is AWDVDGIBURZORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S6/c1-14-7(13)6-5(4-12)17-10(18-6)11-19-8-9(20-11)16-3-2-15-8/h12H,2-4H2,1H3.
What are the key properties of methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate has a molecular weight of 382.60 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10714946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).