ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline

C16H28N2O2S — CID 169106960

IUPACethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline
SMILESCC.Cc1cccc(N(C)C)c1.O=CN1CCS(=O)CC1
InChIInChI=1S/C9H13N.C5H9NO2S.C2H6/c1-8-5-4-6-9(7-8)10(2)3;7-5-6-1-3-9(8)4-2-6;1-2/h4-7H,1-3H3;5H,1-4H2;1-2H3
InChIKeyKNPODQGZJQKQJN-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.29
Rot. Bonds2

About ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline

ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline (PubChem CID 169106960) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline.

Molecular Properties

Compound Nameethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline
PubChem CID169106960
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Nameethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline
SMILESCC.Cc1cccc(N(C)C)c1.O=CN1CCS(=O)CC1
InChIInChI=1S/C9H13N.C5H9NO2S.C2H6/c1-8-5-4-6-9(7-8)10(2)3;7-5-6-1-3-9(8)4-2-6;1-2/h4-7H,1-3H3;5H,1-4H2;1-2H3
InChIKeyKNPODQGZJQKQJN-UHFFFAOYSA-N
XLogP2.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;N-methyl-N-(3-methylphenyl)-1-oxo-1,4-thiazinane-4-carboxamide
CID 167496838
CID 138691650
CID 138691650
ethane;morpholine-4-carbaldehyde;1,3-xylene
CID 142911408
N,N-diethylaniline;N,N,3-trimethylaniline
CID 67788378
4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017934
ethane;1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-diamine
CID 90858464
ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde
CID 143615513
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene
CID 159937549
N,N-dimethylformamide;1,3-xylene
CID 175545564
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
N,1-dimethyl-N-(3-methylphenyl)pyrrolidin-3-amine;ethane
CID 167711519

Frequently Asked Questions

What is the IUPAC name of ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline?
The IUPAC name of ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline (CID 169106960) is ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline.
What is the SMILES notation for ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline?
The canonical SMILES for ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline is CC.Cc1cccc(N(C)C)c1.O=CN1CCS(=O)CC1.
What is the InChIKey of ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline?
The InChIKey is KNPODQGZJQKQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C5H9NO2S.C2H6/c1-8-5-4-6-9(7-8)10(2)3;7-5-6-1-3-9(8)4-2-6;1-2/h4-7H,1-3H3;5H,1-4H2;1-2H3.
What are the key properties of ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline?
ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline has a molecular weight of 312.48 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-oxo-1,4-thiazinane-4-carbaldehyde;N,N,3-trimethylaniline is sourced from PubChem (CID 169106960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).