2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal

C9H17NO2S — CID 62275848

IUPAC2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal
SMILESCC(C)(C=O)CN1CCS(=O)CC1
InChIInChI=1S/C9H17NO2S/c1-9(2,8-11)7-10-3-5-13(12)6-4-10/h8H,3-7H2,1-2H3
InChIKeySBVXBSLQIVBPNQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.28
Rot. Bonds3

About 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal

2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal (PubChem CID 62275848) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal
PubChem CID62275848
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal
SMILESCC(C)(C=O)CN1CCS(=O)CC1
InChIInChI=1S/C9H17NO2S/c1-9(2,8-11)7-10-3-5-13(12)6-4-10/h8H,3-7H2,1-2H3
InChIKeySBVXBSLQIVBPNQ-UHFFFAOYSA-N
XLogP0.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal?
The IUPAC name of 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal (CID 62275848) is 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal.
What is the SMILES notation for 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal?
The canonical SMILES for 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal is CC(C)(C=O)CN1CCS(=O)CC1.
What is the InChIKey of 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal?
The InChIKey is SBVXBSLQIVBPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,8-11)7-10-3-5-13(12)6-4-10/h8H,3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal?
2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal has a molecular weight of 203.31 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1-oxo-1,4-thiazinan-4-yl)propanal is sourced from PubChem (CID 62275848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).