(E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid

C8H13NO4S — CID 102884422

IUPAC(E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid
SMILESCC1CS(=O)(=O)CCN1/C=C/C(=O)O
InChIInChI=1S/C8H13NO4S/c1-7-6-14(12,13)5-4-9(7)3-2-8(10)11/h2-3,7H,4-6H2,1H3,(H,10,11)/b3-2+
InChIKeyVIEBGYULHQJRMF-NSCUHMNNSA-N
MW219.26 g/mol
LogP-0.30
Rot. Bonds2

About (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid

(E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid (PubChem CID 102884422) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid
PubChem CID102884422
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name(E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid
SMILESCC1CS(=O)(=O)CCN1/C=C/C(=O)O
InChIInChI=1S/C8H13NO4S/c1-7-6-14(12,13)5-4-9(7)3-2-8(10)11/h2-3,7H,4-6H2,1H3,(H,10,11)/b3-2+
InChIKeyVIEBGYULHQJRMF-NSCUHMNNSA-N
XLogP-0.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.30
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 (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid (CID 102884422) is (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid is CC1CS(=O)(=O)CCN1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid?
The InChIKey is VIEBGYULHQJRMF-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-7-6-14(12,13)5-4-9(7)3-2-8(10)11/h2-3,7H,4-6H2,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid?
(E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid has a molecular weight of 219.26 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 102884422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).