methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate

C11H16N2O4S — CID 63581586

IUPACmethyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc(C)c(C(=O)NN)o1
InChIInChI=1S/C11H16N2O4S/c1-7-5-8(17-10(7)11(15)13-12)6-18-4-3-9(14)16-2/h5H,3-4,6,12H2,1-2H3,(H,13,15)
InChIKeyBGCPJNALOAVRFC-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.99
Rot. Bonds6

About methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate

methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate (PubChem CID 63581586) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate
PubChem CID63581586
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc(C)c(C(=O)NN)o1
InChIInChI=1S/C11H16N2O4S/c1-7-5-8(17-10(7)11(15)13-12)6-18-4-3-9(14)16-2/h5H,3-4,6,12H2,1-2H3,(H,13,15)
InChIKeyBGCPJNALOAVRFC-UHFFFAOYSA-N
XLogP0.99
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate with MolForge

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Related Compounds

3-methyl-5-(pentylsulfanylmethyl)furan-2-carbohydrazide
CID 107760942
2-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]-N,N-dimethylacetamide
CID 114234633
3-methyl-5-(methylsulfanylmethyl)furan-2-carbohydrazide
CID 63581814
5-(2-aminoethylsulfanylmethyl)-N,3-dimethylfuran-2-carboxamide
CID 20570910
methyl 3-[[2-(hydrazinecarbonyl)furan-3-yl]methylsulfanyl]propanoate
CID 55213505
methyl 5-(3-ethylsulfanylpropanoyloxymethyl)-3-methylfuran-2-carboxylate
CID 56806325
5-[(2-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63581648
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
3-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63581971
5-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-methylfuran-2-carbohydrazide
CID 63591336
5-(2-ethoxyethoxymethyl)-3-methylfuran-2-carbohydrazide
CID 63588542
3-methyl-5-(pyridin-2-ylsulfanylmethyl)furan-2-carbohydrazide
CID 63580250

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate (CID 63581586) is methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate is COC(=O)CCSCc1cc(C)c(C(=O)NN)o1.
What is the InChIKey of methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate?
The InChIKey is BGCPJNALOAVRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7-5-8(17-10(7)11(15)13-12)6-18-4-3-9(14)16-2/h5H,3-4,6,12H2,1-2H3,(H,13,15).
What are the key properties of methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate?
methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate has a molecular weight of 272.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 63581586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).