4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid

C10H17NO4S — CID 103239264

IUPAC4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO4S/c1-8(6-10(12)13)7-11-9-2-4-16(14,15)5-3-9/h6,9,11H,2-5,7H2,1H3,(H,12,13)
InChIKeyDTOGCSZDAFFLEV-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.18
Rot. Bonds4

About 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid

4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid (PubChem CID 103239264) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid
PubChem CID103239264
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO4S/c1-8(6-10(12)13)7-11-9-2-4-16(14,15)5-3-9/h6,9,11H,2-5,7H2,1H3,(H,12,13)
InChIKeyDTOGCSZDAFFLEV-UHFFFAOYSA-N
XLogP0.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.18
H-Bond Donors ≤ 52
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-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid (CID 103239264) is 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid?
The InChIKey is DTOGCSZDAFFLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-8(6-10(12)13)7-11-9-2-4-16(14,15)5-3-9/h6,9,11H,2-5,7H2,1H3,(H,12,13).
What are the key properties of 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid?
4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103239264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).