1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol

C8H16NO5S- — CID 58879366

IUPAC1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol
SMILES[O-]OOSCC(O)CNC1CCOCC1
InChIInChI=1S/C8H17NO5S/c10-8(6-15-14-13-11)5-9-7-1-3-12-4-2-7/h7-11H,1-6H2/p-1
InChIKeyCRHYGKCKZPNLIL-UHFFFAOYSA-M
MW238.28 g/mol
LogP-1.01
Rot. Bonds7

About 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol

1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol (PubChem CID 58879366) has the molecular formula C8H16NO5S- and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol
PubChem CID58879366
Molecular FormulaC8H16NO5S-
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol
SMILES[O-]OOSCC(O)CNC1CCOCC1
InChIInChI=1S/C8H17NO5S/c10-8(6-15-14-13-11)5-9-7-1-3-12-4-2-7/h7-11H,1-6H2/p-1
InChIKeyCRHYGKCKZPNLIL-UHFFFAOYSA-M
XLogP-1.01
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-4-(oxan-4-ylamino)butanoate
CID 115123249
(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 93386645
1-(4-methylphenoxy)-3-(oxan-4-ylamino)propan-2-ol;hydrochloride
CID 122714533
1-(oxan-4-ylamino)-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 122714549
(2S)-1-(oxolan-3-ylamino)butan-2-ol
CID 130571979
(2R)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767536
1-(2,3-dichlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 111466535
1-[2-(4-bromophenoxy)ethoxy]-3-(oxan-4-ylamino)propan-2-ol
CID 122714573
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624
(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767533
N-(2-methylpropyl)oxan-4-amine;molecular hydrogen
CID 156813143
1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride
CID 122714551

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol?
The IUPAC name of 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol (CID 58879366) is 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol.
What is the SMILES notation for 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol?
The canonical SMILES for 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol is [O-]OOSCC(O)CNC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol?
The InChIKey is CRHYGKCKZPNLIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO5S/c10-8(6-15-14-13-11)5-9-7-1-3-12-4-2-7/h7-11H,1-6H2/p-1.
What are the key properties of 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol?
1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol has a molecular weight of 238.28 g/mol, XLogP of -1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylamino)-3-oxidoperoxysulfanylpropan-2-ol is sourced from PubChem (CID 58879366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).