pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C12H23NO4S — CID 58283084

IUPACpentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCCCCCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO4S/c1-2-3-4-9-17-12(14)5-6-13-7-10-18(15,16)11-8-13/h2-11H2,1H3
InChIKeyBNBAKQGTQYKDMI-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.84
Rot. Bonds7

About pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283084) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Namepentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283084
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namepentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCCCCCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO4S/c1-2-3-4-9-17-12(14)5-6-13-7-10-18(15,16)11-8-13/h2-11H2,1H3
InChIKeyBNBAKQGTQYKDMI-UHFFFAOYSA-N
XLogP0.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283084) is pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is CCCCCOC(=O)CCN1CCS(=O)(=O)CC1.
What is the InChIKey of pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is BNBAKQGTQYKDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-2-3-4-9-17-12(14)5-6-13-7-10-18(15,16)11-8-13/h2-11H2,1H3.
What are the key properties of pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 277.39 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).