2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid

C9H13NO4S — CID 80519378

IUPAC2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
SMILESC#CCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C9H13NO4S/c1-2-3-10-4-5-15(13,14)7-8(10)6-9(11)12/h1,8H,3-7H2,(H,11,12)
InChIKeyBXTQBHUHKXSNPT-UHFFFAOYSA-N
MW231.27 g/mol
LogP-0.81
Rot. Bonds3

About 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid

2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid (PubChem CID 80519378) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
PubChem CID80519378
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
SMILESC#CCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C9H13NO4S/c1-2-3-10-4-5-15(13,14)7-8(10)6-9(11)12/h1,8H,3-7H2,(H,11,12)
InChIKeyBXTQBHUHKXSNPT-UHFFFAOYSA-N
XLogP-0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid (CID 80519378) is 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid is C#CCN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid?
The InChIKey is BXTQBHUHKXSNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-2-3-10-4-5-15(13,14)7-8(10)6-9(11)12/h1,8H,3-7H2,(H,11,12).
What are the key properties of 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid?
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid has a molecular weight of 231.27 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid is sourced from PubChem (CID 80519378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).