1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one

C12H23NO2S — CID 96537722

IUPAC1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CC[S@](=O)C(C)(C)C1
InChIInChI=1S/C12H23NO2S/c1-10(2)5-6-11(14)13-7-8-16(15)12(3,4)9-13/h10H,5-9H2,1-4H3/t16-/m0/s1
InChIKeySHKZJKRPQHEYBY-INIZCTEOSA-N
MW245.39 g/mol
LogP1.79
Rot. Bonds3

About 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one

1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one (PubChem CID 96537722) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one
PubChem CID96537722
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CC[S@](=O)C(C)(C)C1
InChIInChI=1S/C12H23NO2S/c1-10(2)5-6-11(14)13-7-8-16(15)12(3,4)9-13/h10H,5-9H2,1-4H3/t16-/m0/s1
InChIKeySHKZJKRPQHEYBY-INIZCTEOSA-N
XLogP1.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one (CID 96537722) is 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CC[S@](=O)C(C)(C)C1.
What is the InChIKey of 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one?
The InChIKey is SHKZJKRPQHEYBY-INIZCTEOSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)5-6-11(14)13-7-8-16(15)12(3,4)9-13/h10H,5-9H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one?
1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one has a molecular weight of 245.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one is sourced from PubChem (CID 96537722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).