2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid

C11H18N4O3S — CID 114119961

IUPAC2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCCOC1CC(n2nnnc2SCC(=O)O)C1(C)C
InChIInChI=1S/C11H18N4O3S/c1-4-18-8-5-7(11(8,2)3)15-10(12-13-14-15)19-6-9(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyPLDUZMBCGYOTJQ-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.23
Rot. Bonds6

About 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 114119961) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID114119961
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCCOC1CC(n2nnnc2SCC(=O)O)C1(C)C
InChIInChI=1S/C11H18N4O3S/c1-4-18-8-5-7(11(8,2)3)15-10(12-13-14-15)19-6-9(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyPLDUZMBCGYOTJQ-UHFFFAOYSA-N
XLogP1.23
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylacetic acid
CID 43610496
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]acetic acid
CID 54900172
ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 43242945
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 43231239
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
CID 63035201
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246
propan-2-yl 2-(1-cyclopentyltetrazol-5-yl)sulfanylacetate
CID 47124350
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630021
methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43422824
2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid
CID 113411581
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-cyclopropylethanone
CID 63902701

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid (CID 114119961) is 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid is CCOC1CC(n2nnnc2SCC(=O)O)C1(C)C.
What is the InChIKey of 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is PLDUZMBCGYOTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-4-18-8-5-7(11(8,2)3)15-10(12-13-14-15)19-6-9(16)17/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 286.36 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-2,2-dimethylcyclobutyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 114119961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).