ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate

C12H20N4O2S — CID 60693245

IUPACethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nnnn1C1CCCC1
InChIInChI=1S/C12H20N4O2S/c1-3-10(11(17)18-4-2)19-12-13-14-15-16(12)9-7-5-6-8-9/h9-10H,3-8H2,1-2H3
InChIKeyQNJDVIGOENCNOQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.22
Rot. Bonds6

About ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate

ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate (PubChem CID 60693245) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate
PubChem CID60693245
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nnnn1C1CCCC1
InChIInChI=1S/C12H20N4O2S/c1-3-10(11(17)18-4-2)19-12-13-14-15-16(12)9-7-5-6-8-9/h9-10H,3-8H2,1-2H3
InChIKeyQNJDVIGOENCNOQ-UHFFFAOYSA-N
XLogP2.22
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.22
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
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514
ethyl 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 64662764
ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 43242945
propan-2-yl 2-(1-cyclopentyltetrazol-5-yl)sulfanylacetate
CID 47124350
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
CID 63035201
1-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-2-amine
CID 64649517
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N'-hydroxypropanimidamide
CID 76915210
methyl 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(ethylamino)butanoate
CID 63035729
1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 46639374
ethyl 5-[(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40927663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate (CID 60693245) is ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1nnnn1C1CCCC1.
What is the InChIKey of ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate?
The InChIKey is QNJDVIGOENCNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-10(11(17)18-4-2)19-12-13-14-15-16(12)9-7-5-6-8-9/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate?
ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate has a molecular weight of 284.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate is sourced from PubChem (CID 60693245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).