methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C12H11FN2O2S3 — CID 7536655

IUPACmethyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C12H11FN2O2S3/c1-7(10(16)17-2)19-11-14-15(12(18)20-11)9-5-3-8(13)4-6-9/h3-7H,1-2H3/t7-/m0/s1
InChIKeyOQFLDRSPDBCFHR-ZETCQYMHSA-N
MW330.43 g/mol
LogP3.46
Rot. Bonds4

About methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 7536655) has the molecular formula C12H11FN2O2S3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID7536655
Molecular FormulaC12H11FN2O2S3
Molecular Weight330.43 g/mol
Exact Mass330.00
IUPAC Namemethyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C12H11FN2O2S3/c1-7(10(16)17-2)19-11-14-15(12(18)20-11)9-5-3-8(13)4-6-9/h3-7H,1-2H3/t7-/m0/s1
InChIKeyOQFLDRSPDBCFHR-ZETCQYMHSA-N
XLogP3.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 7536655) is methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is OQFLDRSPDBCFHR-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11FN2O2S3/c1-7(10(16)17-2)19-11-14-15(12(18)20-11)9-5-3-8(13)4-6-9/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 330.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7536655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).