4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol

C7H8N2OS2 — CID 3267717

IUPAC4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol
SMILESCc1nnc(SCC#CCO)s1
InChIInChI=1S/C7H8N2OS2/c1-6-8-9-7(12-6)11-5-3-2-4-10/h10H,4-5H2,1H3
InChIKeyDCUVNZISHISHSG-UHFFFAOYSA-N
MW200.29 g/mol
LogP0.93
Rot. Bonds2

About 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol

4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol (PubChem CID 3267717) has the molecular formula C7H8N2OS2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol
PubChem CID3267717
Molecular FormulaC7H8N2OS2
Molecular Weight200.29 g/mol
Exact Mass200.01
IUPAC Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol
SMILESCc1nnc(SCC#CCO)s1
InChIInChI=1S/C7H8N2OS2/c1-6-8-9-7(12-6)11-5-3-2-4-10/h10H,4-5H2,1H3
InChIKeyDCUVNZISHISHSG-UHFFFAOYSA-N
XLogP0.93
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol?
The IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol (CID 3267717) is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol.
What is the SMILES notation for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol?
The canonical SMILES for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol is Cc1nnc(SCC#CCO)s1.
What is the InChIKey of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol?
The InChIKey is DCUVNZISHISHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS2/c1-6-8-9-7(12-6)11-5-3-2-4-10/h10H,4-5H2,1H3.
What are the key properties of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol?
4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol has a molecular weight of 200.29 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-yn-1-ol is sourced from PubChem (CID 3267717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).