5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

C4H6N2OS3 — CID 166046358

IUPAC5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCOCSc1n[nH]c(=S)s1
InChIInChI=1S/C4H6N2OS3/c1-7-2-9-4-6-5-3(8)10-4/h2H2,1H3,(H,5,8)
InChIKeyMTNLIXRBDVGSBB-UHFFFAOYSA-N
MW194.31 g/mol
LogP1.90
Rot. Bonds3

About 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 166046358) has the molecular formula C4H6N2OS3 and a molecular weight of 194.31 g/mol. Its IUPAC name is 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID166046358
Molecular FormulaC4H6N2OS3
Molecular Weight194.31 g/mol
Exact Mass193.96
IUPAC Name5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCOCSc1n[nH]c(=S)s1
InChIInChI=1S/C4H6N2OS3/c1-7-2-9-4-6-5-3(8)10-4/h2H2,1H3,(H,5,8)
InChIKeyMTNLIXRBDVGSBB-UHFFFAOYSA-N
XLogP1.90
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2735523
5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 71361512
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 820353
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 160757550
ethane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 170572399
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 21357250
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
ethyl 4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]butanoate
CID 2802191
5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 18711572
5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671641
2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylphosphonic acid
CID 173407760

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 166046358) is 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is COCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is MTNLIXRBDVGSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2OS3/c1-7-2-9-4-6-5-3(8)10-4/h2H2,1H3,(H,5,8).
What are the key properties of 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 194.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 166046358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).