3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole

C6H6N2S2 — CID 21403840

IUPAC3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole
SMILESC#CCSc1nc(C)ns1
InChIInChI=1S/C6H6N2S2/c1-3-4-9-6-7-5(2)8-10-6/h1H,4H2,2H3
InChIKeyDTVFOCDZHQJZMW-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.57
Rot. Bonds2

About 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole

3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole (PubChem CID 21403840) has the molecular formula C6H6N2S2 and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole
PubChem CID21403840
Molecular FormulaC6H6N2S2
Molecular Weight170.26 g/mol
Exact Mass170.00
IUPAC Name3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole
SMILESC#CCSc1nc(C)ns1
InChIInChI=1S/C6H6N2S2/c1-3-4-9-6-7-5(2)8-10-6/h1H,4H2,2H3
InChIKeyDTVFOCDZHQJZMW-UHFFFAOYSA-N
XLogP1.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-3-((methylthio)methyl)-1,2,4-thiadiazole
CID 54274939
5-Ethylsulfanyl-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 170080917
3-Ethyl-5-(2-fluoroethylsulfanyl)-1,2,4-thiadiazole
CID 131206872
3-Methyl-5-(methylsulfanyl)-1,2,4-thiadiazole
CID 21403821
3-Ethyl-5-methylsulfanyl-1,2,4-thiadiazole
CID 21403838
3-Ethyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole
CID 21403850
2-[(3-Methyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanethial
CID 54159040
5-Ethylsulfanyl-3-methyl-1,2,4-thiadiazole
CID 54555011
5-Chloro-3-(propan-2-ylsulfanylmethyl)-1,2,4-thiadiazole
CID 57742581
5-Methyl-3-propan-2-ylsulfanyl-1,2,4-thiadiazole
CID 58663760
5-Iodo-3-(methylsulfanylmethyl)-1,2,4-thiadiazole
CID 102618472
3-Methyl-5-propan-2-ylsulfinyl-1,2,4-thiadiazole
CID 163948057

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole (CID 21403840) is 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole is C#CCSc1nc(C)ns1.
What is the InChIKey of 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole?
The InChIKey is DTVFOCDZHQJZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2S2/c1-3-4-9-6-7-5(2)8-10-6/h1H,4H2,2H3.
What are the key properties of 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole?
3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole has a molecular weight of 170.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-prop-2-ynylsulfanyl-1,2,4-thiadiazole is sourced from PubChem (CID 21403840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).