2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C11H21NO4S2 — CID 103090493

IUPAC2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCSCCCCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H21NO4S2/c1-17-6-3-2-4-12-5-7-18(15,16)9-10(12)8-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyXEEONNRLKSESMA-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.70
Rot. Bonds7

About 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 103090493) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID103090493
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Name2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCSCCCCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H21NO4S2/c1-17-6-3-2-4-12-5-7-18(15,16)9-10(12)8-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyXEEONNRLKSESMA-UHFFFAOYSA-N
XLogP0.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 103090493) is 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CSCCCCN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is XEEONNRLKSESMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-17-6-3-2-4-12-5-7-18(15,16)9-10(12)8-11(13)14/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 295.43 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 103090493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).