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

C7H8F2N2O2S2 — CID 23006984

IUPACmethyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(C(F)F)s1
InChIInChI=1S/C7H8F2N2O2S2/c1-3(6(12)13-2)14-7-11-10-5(15-7)4(8)9/h3-4H,1-2H3
InChIKeyFPPUBQSVFIRBOO-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.13
Rot. Bonds4

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

methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 23006984) has the molecular formula C7H8F2N2O2S2 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID23006984
Molecular FormulaC7H8F2N2O2S2
Molecular Weight254.28 g/mol
Exact Mass254.00
IUPAC Namemethyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(C(F)F)s1
InChIInChI=1S/C7H8F2N2O2S2/c1-3(6(12)13-2)14-7-11-10-5(15-7)4(8)9/h3-4H,1-2H3
InChIKeyFPPUBQSVFIRBOO-UHFFFAOYSA-N
XLogP2.13
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007021
methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 42971507
methyl 2-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 11831021
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 45134919
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 3170095
methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007302
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
methyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270613
propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 19199985
(2R)-N-carbamoyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820512
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
CID 16524244
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide
CID 43112283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 23006984) is methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(C(F)F)s1.
What is the InChIKey of methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is FPPUBQSVFIRBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2S2/c1-3(6(12)13-2)14-7-11-10-5(15-7)4(8)9/h3-4H,1-2H3.
What are the key properties of methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 254.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 23006984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).