(3-aminooxy-3-hydroxypropyl)sulfanium

C3H10NO2S+ — CID 163621055

IUPAC(3-aminooxy-3-hydroxypropyl)sulfanium
SMILESNOC(O)CC[SH2+]
InChIInChI=1S/C3H9NO2S/c4-6-3(5)1-2-7/h3,5,7H,1-2,4H2/p+1
InChIKeyHODDKFCRQVEISL-UHFFFAOYSA-O
MW124.19 g/mol
LogP-1.40
Rot. Bonds3

About (3-aminooxy-3-hydroxypropyl)sulfanium

(3-aminooxy-3-hydroxypropyl)sulfanium (PubChem CID 163621055) has the molecular formula C3H10NO2S+ and a molecular weight of 124.19 g/mol. Its IUPAC name is (3-aminooxy-3-hydroxypropyl)sulfanium.

Molecular Properties

Compound Name(3-aminooxy-3-hydroxypropyl)sulfanium
PubChem CID163621055
Molecular FormulaC3H10NO2S+
Molecular Weight124.19 g/mol
Exact Mass124.04
IUPAC Name(3-aminooxy-3-hydroxypropyl)sulfanium
SMILESNOC(O)CC[SH2+]
InChIInChI=1S/C3H9NO2S/c4-6-3(5)1-2-7/h3,5,7H,1-2,4H2/p+1
InChIKeyHODDKFCRQVEISL-UHFFFAOYSA-O
XLogP-1.40
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-aminooxybutan-1-ol
CID 173339866
(6S)-6-aminooxyheptane-1,1-diol
CID 163412308
O-ethylhydroxylamine;propan-2-ol
CID 174873596
ethyl 7,7-dihydroxy-6-oxoheptanoate
CID 11844839
O-methylhydroxylamine;propan-2-ol
CID 159942363
(2R,3R,4R,5R)-1,6-diaminooxyhexane-2,3,4,5-tetrol
CID 89395567
(2R)-2-aminooxy-2-hydroxyacetic acid
CID 90135688
O-(diaminooxymethyl)hydroxylamine
CID 11147681
3-amino-2-aminooxypropan-1-ol
CID 163580799
copper bis(3-methylbutoxymethanedithioate)
CID 141361736
1-methoxyphosphanylbutane-1,4-diol
CID 87673405
(4R)-4-hydroxy-5-methoxy-5-oxopentanoic acid
CID 92975324

Frequently Asked Questions

What is the IUPAC name of (3-aminooxy-3-hydroxypropyl)sulfanium?
The IUPAC name of (3-aminooxy-3-hydroxypropyl)sulfanium (CID 163621055) is (3-aminooxy-3-hydroxypropyl)sulfanium.
What is the SMILES notation for (3-aminooxy-3-hydroxypropyl)sulfanium?
The canonical SMILES for (3-aminooxy-3-hydroxypropyl)sulfanium is NOC(O)CC[SH2+].
What is the InChIKey of (3-aminooxy-3-hydroxypropyl)sulfanium?
The InChIKey is HODDKFCRQVEISL-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H9NO2S/c4-6-3(5)1-2-7/h3,5,7H,1-2,4H2/p+1.
What are the key properties of (3-aminooxy-3-hydroxypropyl)sulfanium?
(3-aminooxy-3-hydroxypropyl)sulfanium has a molecular weight of 124.19 g/mol, XLogP of -1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminooxy-3-hydroxypropyl)sulfanium is sourced from PubChem (CID 163621055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).