4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol

C9H19NO3S — CID 106247131

IUPAC4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol
SMILESCSCC(C)(O)CNC1COCC1O
InChIInChI=1S/C9H19NO3S/c1-9(12,6-14-2)5-10-7-3-13-4-8(7)11/h7-8,10-12H,3-6H2,1-2H3
InChIKeyZSWZNPWLHCBMFF-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.55
Rot. Bonds5

About 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol

4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol (PubChem CID 106247131) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol
PubChem CID106247131
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol
SMILESCSCC(C)(O)CNC1COCC1O
InChIInChI=1S/C9H19NO3S/c1-9(12,6-14-2)5-10-7-3-13-4-8(7)11/h7-8,10-12H,3-6H2,1-2H3
InChIKeyZSWZNPWLHCBMFF-UHFFFAOYSA-N
XLogP-0.55
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol?
The IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol (CID 106247131) is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol.
What is the SMILES notation for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol?
The canonical SMILES for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol is CSCC(C)(O)CNC1COCC1O.
What is the InChIKey of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol?
The InChIKey is ZSWZNPWLHCBMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(12,6-14-2)5-10-7-3-13-4-8(7)11/h7-8,10-12H,3-6H2,1-2H3.
What are the key properties of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol?
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol has a molecular weight of 221.32 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]oxolan-3-ol is sourced from PubChem (CID 106247131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).