2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid

C9H17NO4S — CID 66098355

IUPAC2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid
SMILESCC(N)C1(CC(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-7(10)9(6-8(11)12)2-4-15(13,14)5-3-9/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyUKUCLKOXFLQZBS-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.00
Rot. Bonds3

About 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid

2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid (PubChem CID 66098355) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid
PubChem CID66098355
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid
SMILESCC(N)C1(CC(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-7(10)9(6-8(11)12)2-4-15(13,14)5-3-9/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyUKUCLKOXFLQZBS-UHFFFAOYSA-N
XLogP0.00
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid?
The IUPAC name of 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid (CID 66098355) is 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid?
The canonical SMILES for 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid is CC(N)C1(CC(=O)O)CCS(=O)(=O)CC1.
What is the InChIKey of 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid?
The InChIKey is UKUCLKOXFLQZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(10)9(6-8(11)12)2-4-15(13,14)5-3-9/h7H,2-6,10H2,1H3,(H,11,12).
What are the key properties of 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid?
2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)-1,1-dioxothian-4-yl]acetic acid is sourced from PubChem (CID 66098355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).