3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

C14H14N2O2S3 — CID 115383351

IUPAC3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)c(CSc2nnc(SC)s2)c1
InChIInChI=1S/C14H14N2O2S3/c1-18-12-6-5-10(4-3-7-17)11(8-12)9-20-14-16-15-13(19-2)21-14/h5-6,8,17H,7,9H2,1-2H3
InChIKeyOSYKUKJIELXINW-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.90
Rot. Bonds5

About 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 115383351) has the molecular formula C14H14N2O2S3 and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID115383351
Molecular FormulaC14H14N2O2S3
Molecular Weight338.48 g/mol
Exact Mass338.02
IUPAC Name3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)c(CSc2nnc(SC)s2)c1
InChIInChI=1S/C14H14N2O2S3/c1-18-12-6-5-10(4-3-7-17)11(8-12)9-20-14-16-15-13(19-2)21-14/h5-6,8,17H,7,9H2,1-2H3
InChIKeyOSYKUKJIELXINW-UHFFFAOYSA-N
XLogP2.90
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383344
4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322907
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426
3-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754558
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
3-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]prop-2-yn-1-ol
CID 65323849
4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322768
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-1,3-thiazol-2-one
CID 65323692
2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid
CID 169485688
3-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 65323471
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 65323738

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 115383351) is 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)c(CSc2nnc(SC)s2)c1.
What is the InChIKey of 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is OSYKUKJIELXINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S3/c1-18-12-6-5-10(4-3-7-17)11(8-12)9-20-14-16-15-13(19-2)21-14/h5-6,8,17H,7,9H2,1-2H3.
What are the key properties of 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 338.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 115383351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).