ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate

C10H14N4O3S — CID 60693268

IUPACethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C10H14N4O3S/c1-2-17-9(16)5-8(15)6-18-10-11-12-13-14(10)7-3-4-7/h7H,2-6H2,1H3
InChIKeySMGIGSKNMWETRN-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.62
Rot. Bonds7

About ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate

ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate (PubChem CID 60693268) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate
PubChem CID60693268
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Nameethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C10H14N4O3S/c1-2-17-9(16)5-8(15)6-18-10-11-12-13-14(10)7-3-4-7/h7H,2-6H2,1H3
InChIKeySMGIGSKNMWETRN-UHFFFAOYSA-N
XLogP0.62
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 43242945
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
CID 63035201
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]oxyacetamide
CID 112550936
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 43231239
diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 27096164
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-ethylbut-2-enoate
CID 77100815
methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43422824
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]acetic acid
CID 54900172
ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate
CID 60693245
N-cyano-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 79194698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate (CID 60693268) is ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nnnn1C1CC1.
What is the InChIKey of ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate?
The InChIKey is SMGIGSKNMWETRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-2-17-9(16)5-8(15)6-18-10-11-12-13-14(10)7-3-4-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate?
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate has a molecular weight of 270.31 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 60693268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).