[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid

C5H6N2O3S2 — CID 54192745

IUPAC[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid
SMILESCOCc1nnc(SC(=O)O)s1
InChIInChI=1S/C5H6N2O3S2/c1-10-2-3-6-7-4(11-3)12-5(8)9/h2H2,1H3,(H,8,9)
InChIKeyXPTWTZHQFIGFDJ-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.45
Rot. Bonds3

About [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid

[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid (PubChem CID 54192745) has the molecular formula C5H6N2O3S2 and a molecular weight of 206.25 g/mol. Its IUPAC name is [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid.

Molecular Properties

Compound Name[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid
PubChem CID54192745
Molecular FormulaC5H6N2O3S2
Molecular Weight206.25 g/mol
Exact Mass205.98
IUPAC Name[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid
SMILESCOCc1nnc(SC(=O)O)s1
InChIInChI=1S/C5H6N2O3S2/c1-10-2-3-6-7-4(11-3)12-5(8)9/h2H2,1H3,(H,8,9)
InChIKeyXPTWTZHQFIGFDJ-UHFFFAOYSA-N
XLogP1.45
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-propan-2-ylamino]-2-methylpropanoic acid
CID 82310017
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 734582
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 19202988
(2R)-2-chloro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 92660576
3-[carboxymethyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methylpropanoic acid
CID 82309649
2-(2-aminoethylsulfanyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 84561305
3-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-pentylamino]propanoic acid
CID 82309905
5-acetyl-2-(methoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 106696340
2-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 57163484
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methylpentanamide
CID 2932790
(5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 145193215
(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387

Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid?
The IUPAC name of [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid (CID 54192745) is [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid.
What is the SMILES notation for [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid?
The canonical SMILES for [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid is COCc1nnc(SC(=O)O)s1.
What is the InChIKey of [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid?
The InChIKey is XPTWTZHQFIGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S2/c1-10-2-3-6-7-4(11-3)12-5(8)9/h2H2,1H3,(H,8,9).
What are the key properties of [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid?
[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid has a molecular weight of 206.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid is sourced from PubChem (CID 54192745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).