methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

C9H8N2O3S3 — CID 170923985

IUPACmethyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSC2N=NC(=S)S2)o1
InChIInChI=1S/C9H8N2O3S3/c1-13-7(12)6-3-2-5(14-6)4-16-9-11-10-8(15)17-9/h2-3,9H,4H2,1H3
InChIKeyGGDPDXNPLAFXFU-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.07
Rot. Bonds4

About methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 170923985) has the molecular formula C9H8N2O3S3 and a molecular weight of 288.38 g/mol. Its IUPAC name is methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID170923985
Molecular FormulaC9H8N2O3S3
Molecular Weight288.38 g/mol
Exact Mass287.97
IUPAC Namemethyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSC2N=NC(=S)S2)o1
InChIInChI=1S/C9H8N2O3S3/c1-13-7(12)6-3-2-5(14-6)4-16-9-11-10-8(15)17-9/h2-3,9H,4H2,1H3
InChIKeyGGDPDXNPLAFXFU-UHFFFAOYSA-N
XLogP3.07
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

5-[(Butylsulfanyl)methyl]furan-2-carboxylic acid
CID 1939399
Methyl 5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2630277
Methyl 5-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate
CID 3138594
Methyl 5-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}furan-2-carboxylate
CID 2512344
Methyl 5-[[5-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 2513588
Ethyl 5-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate
CID 3732869
5-[(Methylthio)methyl]-2-furoic acid
CID 2080982
Dimethyl 5,5'-(thiodimethylene)di-2-furoate
CID 2118663
Methyl 5-{[(2-methoxyethyl)sulfanyl]methyl}furan-2-carboxylate
CID 145867103
Methyl 5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carboxylate
CID 2814722
5-[(Ethylsulfanyl)methyl]furan-2-carboxylic acid
CID 13455761
Methyl 5-(butylthiomethyl)-2-furoate
CID 44719010

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 170923985) is methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSC2N=NC(=S)S2)o1.
What is the InChIKey of methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is GGDPDXNPLAFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S3/c1-13-7(12)6-3-2-5(14-6)4-16-9-11-10-8(15)17-9/h2-3,9H,4H2,1H3.
What are the key properties of methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 288.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-sulfanylidene-2H-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 170923985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).