1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium

C8H16NO5S+ — CID 5225268

IUPAC1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium
SMILESCCC([NH2+]C1CS(=O)(=O)CC1O)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12)/p+1
InChIKeyBSZFUFJEQWHURV-UHFFFAOYSA-O
MW238.28 g/mol
LogP-2.43
Rot. Bonds4

About 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium

1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium (PubChem CID 5225268) has the molecular formula C8H16NO5S+ and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium.

Molecular Properties

Compound Name1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium
PubChem CID5225268
Molecular FormulaC8H16NO5S+
Molecular Weight238.28 g/mol
Exact Mass238.07
IUPAC Name1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium
SMILESCCC([NH2+]C1CS(=O)(=O)CC1O)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12)/p+1
InChIKeyBSZFUFJEQWHURV-UHFFFAOYSA-O
XLogP-2.43
TPSA108.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 5-2.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium?
The IUPAC name of 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium (CID 5225268) is 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium.
What is the SMILES notation for 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium?
The canonical SMILES for 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium is CCC([NH2+]C1CS(=O)(=O)CC1O)C(=O)O.
What is the InChIKey of 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium?
The InChIKey is BSZFUFJEQWHURV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12)/p+1.
What are the key properties of 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium?
1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium has a molecular weight of 238.28 g/mol, XLogP of -2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropyl-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium is sourced from PubChem (CID 5225268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).