ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate

C9H14N4O2S — CID 43242945

IUPACethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nnnn1C1CC1
InChIInChI=1S/C9H14N4O2S/c1-2-15-8(14)5-6-16-9-10-11-12-13(9)7-3-4-7/h7H,2-6H2,1H3
InChIKeyKLWVSTOSCGDTGL-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.05
Rot. Bonds6

About ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate

ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate (PubChem CID 43242945) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
PubChem CID43242945
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Nameethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1nnnn1C1CC1
InChIInChI=1S/C9H14N4O2S/c1-2-15-8(14)5-6-16-9-10-11-12-13(9)7-3-4-7/h7H,2-6H2,1H3
InChIKeyKLWVSTOSCGDTGL-UHFFFAOYSA-N
XLogP1.05
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-oxobutanoate
CID 60693268
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
CID 63035201
3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 37044918
N-carbamoyl-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 47134608
1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole
CID 63628121
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47120957
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033609
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 43231239
5-(2-bromoethylsulfanyl)-1-cyclopropyltetrazole
CID 43445926
methyl 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(ethylamino)butanoate
CID 63035729

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate (CID 43242945) is ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate is CCOC(=O)CCSc1nnnn1C1CC1.
What is the InChIKey of ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is KLWVSTOSCGDTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-2-15-8(14)5-6-16-9-10-11-12-13(9)7-3-4-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 242.30 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 43242945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).