2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid

C9H17NO4S — CID 66097330

IUPAC2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid
SMILESCCC(N)C1(CC(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-2-7(10)9(5-8(11)12)3-4-15(13,14)6-9/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyHOHHDCPSUZIHFI-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.00
Rot. Bonds4

About 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid

2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid (PubChem CID 66097330) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid
PubChem CID66097330
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid
SMILESCCC(N)C1(CC(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO4S/c1-2-7(10)9(5-8(11)12)3-4-15(13,14)6-9/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyHOHHDCPSUZIHFI-UHFFFAOYSA-N
XLogP0.00
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid?
The IUPAC name of 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid (CID 66097330) is 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid?
The canonical SMILES for 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid is CCC(N)C1(CC(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid?
The InChIKey is HOHHDCPSUZIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-7(10)9(5-8(11)12)3-4-15(13,14)6-9/h7H,2-6,10H2,1H3,(H,11,12).
What are the key properties of 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid?
2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminopropyl)-1,1-dioxothiolan-3-yl]acetic acid is sourced from PubChem (CID 66097330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).