[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate

C7H10N4O3S — CID 22165495

IUPAC[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate
SMILESCC(=O)OCC(=O)CSc1nnnn1C
InChIInChI=1S/C7H10N4O3S/c1-5(12)14-3-6(13)4-15-7-8-9-10-11(7)2/h3-4H2,1-2H3
InChIKeyHPJOLABSQPVQFL-UHFFFAOYSA-N
MW230.25 g/mol
LogP-0.57
Rot. Bonds5

About [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate

[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate (PubChem CID 22165495) has the molecular formula C7H10N4O3S and a molecular weight of 230.25 g/mol. Its IUPAC name is [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate.

Molecular Properties

Compound Name[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate
PubChem CID22165495
Molecular FormulaC7H10N4O3S
Molecular Weight230.25 g/mol
Exact Mass230.05
IUPAC Name[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate
SMILESCC(=O)OCC(=O)CSc1nnnn1C
InChIInChI=1S/C7H10N4O3S/c1-5(12)14-3-6(13)4-15-7-8-9-10-11(7)2/h3-4H2,1-2H3
InChIKeyHPJOLABSQPVQFL-UHFFFAOYSA-N
XLogP-0.57
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Propan-2-yl 2-(1-methyltetrazol-5-yl)sulfanylacetate
CID 3212917
Ethyl 2-fluoro-2-(1-methyltetrazol-5-yl)sulfanylacetate
CID 79357798
Methyl 4-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]butanoate
CID 13091621
Methyl 2-(1-methyltetrazol-5-yl)sulfanylacetate
CID 13506829
Ethyl 3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propanoate
CID 15098941
4-(1-Methyltetrazol-5-ylthio)-butyric acid ethyl ester
CID 21295546
1-Hydroxy-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-2-one
CID 22165491
Tert-butyl 2-(1-methyltetrazol-5-yl)sulfanylacetate
CID 8895195
Ethyl 2-(1-methyl-1,2,3,4-tetraazol-5-ylthio)acetate
CID 19643926
Methyl 3-(1-methyltetrazol-5-yl)sulfanylpropanoate
CID 28834434
Methyl 2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
CID 43400757
Methyl 3-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 43536301

Frequently Asked Questions

What is the IUPAC name of [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate?
The IUPAC name of [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate (CID 22165495) is [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate.
What is the SMILES notation for [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate?
The canonical SMILES for [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate is CC(=O)OCC(=O)CSc1nnnn1C.
What is the InChIKey of [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate?
The InChIKey is HPJOLABSQPVQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3S/c1-5(12)14-3-6(13)4-15-7-8-9-10-11(7)2/h3-4H2,1-2H3.
What are the key properties of [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate?
[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate has a molecular weight of 230.25 g/mol, XLogP of -0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropyl] acetate is sourced from PubChem (CID 22165495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).