ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate

C10H17NO4S — CID 80548894

IUPACethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO4S/c1-2-15-10(12)4-3-5-11-6-8-16(13,14)9-7-11/h3-4H,2,5-9H2,1H3/b4-3+
InChIKeyNSPFJQWOAYVCDS-ONEGZZNKSA-N
MW247.32 g/mol
LogP-0.16
Rot. Bonds4

About ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate

ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate (PubChem CID 80548894) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
PubChem CID80548894
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Nameethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO4S/c1-2-15-10(12)4-3-5-11-6-8-16(13,14)9-7-11/h3-4H,2,5-9H2,1H3/b4-3+
InChIKeyNSPFJQWOAYVCDS-ONEGZZNKSA-N
XLogP-0.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate (CID 80548894) is ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCS(=O)(=O)CC1.
What is the InChIKey of ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate?
The InChIKey is NSPFJQWOAYVCDS-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-2-15-10(12)4-3-5-11-6-8-16(13,14)9-7-11/h3-4H,2,5-9H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate?
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate has a molecular weight of 247.32 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate is sourced from PubChem (CID 80548894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).