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

C7H16NO4S+ — CID 5061106

IUPAC(4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium
SMILESO=S1(=O)CC(O)C([NH2+]CCCO)C1
InChIInChI=1S/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2/p+1
InChIKeyUVQDNFWQAJOWAG-UHFFFAOYSA-O
MW210.27 g/mol
LogP-2.91
Rot. Bonds4

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

(4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium (PubChem CID 5061106) has the molecular formula C7H16NO4S+ and a molecular weight of 210.27 g/mol. Its IUPAC name is (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium.

Molecular Properties

Compound Name(4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium
PubChem CID5061106
Molecular FormulaC7H16NO4S+
Molecular Weight210.27 g/mol
Exact Mass210.08
IUPAC Name(4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium
SMILESO=S1(=O)CC(O)C([NH2+]CCCO)C1
InChIInChI=1S/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2/p+1
InChIKeyUVQDNFWQAJOWAG-UHFFFAOYSA-O
XLogP-2.91
TPSA91.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 5-2.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-methylazanium
CID 7059078
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[2-(4-methylphenyl)sulfanylethyl]azanium
CID 9267489
(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
CID 6347765
[(3S)-1,1-dioxothiolan-3-yl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium
CID 11883869
(2-chlorophenyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)azanium
CID 3347303
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734
(3S,4R)-4-amino-1,1-dioxothiolan-3-ol
CID 1380000
4-[2-(4-hydroxy-1,1-dioxothiolan-3-yl)hydrazinyl]-1,1-dioxothiolan-3-ol
CID 3831220
9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol
CID 115032119
potassium N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876359
[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium
CID 11946783

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium?
The IUPAC name of (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium (CID 5061106) is (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium.
What is the SMILES notation for (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium?
The canonical SMILES for (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium is O=S1(=O)CC(O)C([NH2+]CCCO)C1.
What is the InChIKey of (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium?
The InChIKey is UVQDNFWQAJOWAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2/p+1.
What are the key properties of (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium?
(4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium has a molecular weight of 210.27 g/mol, XLogP of -2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1,1-dioxothiolan-3-yl)-(3-hydroxypropyl)azanium is sourced from PubChem (CID 5061106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).