methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate

C12H17N3O3S — CID 103108026

IUPACmethyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCOC3(CCSC3)C2)nn1
InChIInChI=1S/C12H17N3O3S/c1-17-11(16)10-7-15(14-13-10)9-2-4-18-12(6-9)3-5-19-8-12/h7,9H,2-6,8H2,1H3
InChIKeyUKKHLKJRTVPVIF-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.29
Rot. Bonds2

About methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate

methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate (PubChem CID 103108026) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
PubChem CID103108026
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Namemethyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCOC3(CCSC3)C2)nn1
InChIInChI=1S/C12H17N3O3S/c1-17-11(16)10-7-15(14-13-10)9-2-4-18-12(6-9)3-5-19-8-12/h7,9H,2-6,8H2,1H3
InChIKeyUKKHLKJRTVPVIF-UHFFFAOYSA-N
XLogP1.29
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
CID 79919425
N-methyl-1-[3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methanamine
CID 79922823
4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole
CID 81449694
N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919706
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79910318
methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
CID 97297705
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 79894303
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole-4-sulfonyl chloride
CID 79911466
5-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
CID 79919671

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate (CID 103108026) is methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate is COC(=O)c1cn(C2CCOC3(CCSC3)C2)nn1.
What is the InChIKey of methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate?
The InChIKey is UKKHLKJRTVPVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-17-11(16)10-7-15(14-13-10)9-2-4-18-12(6-9)3-5-19-8-12/h7,9H,2-6,8H2,1H3.
What are the key properties of methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate?
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate is sourced from PubChem (CID 103108026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).