4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid

C10H17NO4S — CID 77102201

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-2-9(10(12)13)3-4-11-5-7-16(14,15)8-6-11/h3H,2,4-8H2,1H3,(H,12,13)
InChIKeyITECOGCVDKYZSE-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.14
Rot. Bonds4

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid

4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid (PubChem CID 77102201) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid
PubChem CID77102201
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-2-9(10(12)13)3-4-11-5-7-16(14,15)8-6-11/h3H,2,4-8H2,1H3,(H,12,13)
InChIKeyITECOGCVDKYZSE-UHFFFAOYSA-N
XLogP0.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid (CID 77102201) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid?
The InChIKey is ITECOGCVDKYZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-2-9(10(12)13)3-4-11-5-7-16(14,15)8-6-11/h3H,2,4-8H2,1H3,(H,12,13).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77102201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).