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

C13H11FN2OS3 — CID 115383344

IUPAC3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCSc1nnc(SCc2ccc(F)cc2C#CCO)s1
InChIInChI=1S/C13H11FN2OS3/c1-18-12-15-16-13(20-12)19-8-10-4-5-11(14)7-9(10)3-2-6-17/h4-5,7,17H,6,8H2,1H3
InChIKeyDSYKKDDIPOCWCS-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.04
Rot. Bonds4

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

3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 115383344) has the molecular formula C13H11FN2OS3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID115383344
Molecular FormulaC13H11FN2OS3
Molecular Weight326.44 g/mol
Exact Mass326.00
IUPAC Name3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCSc1nnc(SCc2ccc(F)cc2C#CCO)s1
InChIInChI=1S/C13H11FN2OS3/c1-18-12-15-16-13(20-12)19-8-10-4-5-11(14)7-9(10)3-2-6-17/h4-5,7,17H,6,8H2,1H3
InChIKeyDSYKKDDIPOCWCS-UHFFFAOYSA-N
XLogP3.04
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383351
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 115383324
4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 115383357
3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 62765557
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
CID 63458608
2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]acetamide
CID 54970140
[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 63289523
(E)-3-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383364
3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 54970141
3-[5-fluoro-2-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 104564489
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
CID 103760325

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 115383344) is 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is CSc1nnc(SCc2ccc(F)cc2C#CCO)s1.
What is the InChIKey of 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is DSYKKDDIPOCWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS3/c1-18-12-15-16-13(20-12)19-8-10-4-5-11(14)7-9(10)3-2-6-17/h4-5,7,17H,6,8H2,1H3.
What are the key properties of 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 326.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 115383344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).