1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

C12H21N5O2S — CID 25389500

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCC(C)n1nnnc1SCC(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H21N5O2S/c1-8(2)17-12(13-14-15-17)20-7-11(18)16-5-9(3)19-10(4)6-16/h8-10H,5-7H2,1-4H3/t9-,10+
InChIKeyTWBOUKSBVNKKKF-AOOOYVTPSA-N
MW299.40 g/mol
LogP0.98
Rot. Bonds4

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (PubChem CID 25389500) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
PubChem CID25389500
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
SMILESCC(C)n1nnnc1SCC(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H21N5O2S/c1-8(2)17-12(13-14-15-17)20-7-11(18)16-5-9(3)19-10(4)6-16/h8-10H,5-7H2,1-4H3/t9-,10+
InChIKeyTWBOUKSBVNKKKF-AOOOYVTPSA-N
XLogP0.98
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone (CID 25389500) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is CC(C)n1nnnc1SCC(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
The InChIKey is TWBOUKSBVNKKKF-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-8(2)17-12(13-14-15-17)20-7-11(18)16-5-9(3)19-10(4)6-16/h8-10H,5-7H2,1-4H3/t9-,10+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone has a molecular weight of 299.40 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 25389500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).