2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole

C7H8N2S3 — CID 131019948

IUPAC2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCC#CCSc1nnc(SC)s1
InChIInChI=1S/C7H8N2S3/c1-3-4-5-11-7-9-8-6(10-2)12-7/h5H2,1-2H3
InChIKeyBMUXTKFGFBTWLJ-UHFFFAOYSA-N
MW216.36 g/mol
LogP2.38
Rot. Bonds3

About 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole

2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 131019948) has the molecular formula C7H8N2S3 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID131019948
Molecular FormulaC7H8N2S3
Molecular Weight216.36 g/mol
Exact Mass215.98
IUPAC Name2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCC#CCSc1nnc(SC)s1
InChIInChI=1S/C7H8N2S3/c1-3-4-5-11-7-9-8-6(10-2)12-7/h5H2,1-2H3
InChIKeyBMUXTKFGFBTWLJ-UHFFFAOYSA-N
XLogP2.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 22889812
2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 115382657
(2R)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 106933430
2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 47134588
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 78912038
2-methylsulfanyl-5-(methylsulfanylmethyl)-1,3,4-thiadiazole
CID 89302858
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383292
2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 47095910
2-methylsulfanyl-5-propan-2-ylsulfanyl-1,3,4-thiadiazole
CID 20588041
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiadiazol-5-amine
CID 115383644
3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol
CID 115384298
2-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 115383549

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole (CID 131019948) is 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole is CC#CCSc1nnc(SC)s1.
What is the InChIKey of 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is BMUXTKFGFBTWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S3/c1-3-4-5-11-7-9-8-6(10-2)12-7/h5H2,1-2H3.
What are the key properties of 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole?
2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 216.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 131019948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).