4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol

C14H14N2O2S2 — CID 65322907

IUPAC4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(CSc2nncs2)c1
InChIInChI=1S/C14H14N2O2S2/c1-18-13-6-5-11(4-2-3-7-17)12(8-13)9-19-14-16-15-10-20-14/h5-6,8,10,17H,3,7,9H2,1H3
InChIKeyCAYQBSKTMXJXKN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.57
Rot. Bonds5

About 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 65322907) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID65322907
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(CSc2nncs2)c1
InChIInChI=1S/C14H14N2O2S2/c1-18-13-6-5-11(4-2-3-7-17)12(8-13)9-19-14-16-15-10-20-14/h5-6,8,10,17H,3,7,9H2,1H3
InChIKeyCAYQBSKTMXJXKN-UHFFFAOYSA-N
XLogP2.57
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 65322907) is 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is COc1ccc(C#CCCO)c(CSc2nncs2)c1.
What is the InChIKey of 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is CAYQBSKTMXJXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-18-13-6-5-11(4-2-3-7-17)12(8-13)9-19-14-16-15-10-20-14/h5-6,8,10,17H,3,7,9H2,1H3.
What are the key properties of 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 306.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 65322907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).