3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol

C9H19NO3S — CID 64929123

IUPAC3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol
SMILESNC(CCO)CS(=O)C1CCOCC1
InChIInChI=1S/C9H19NO3S/c10-8(1-4-11)7-14(12)9-2-5-13-6-3-9/h8-9,11H,1-7,10H2
InChIKeyXKTGERNGEQJZIK-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.38
Rot. Bonds5

About 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol

3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol (PubChem CID 64929123) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol.

Molecular Properties

Compound Name3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol
PubChem CID64929123
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol
SMILESNC(CCO)CS(=O)C1CCOCC1
InChIInChI=1S/C9H19NO3S/c10-8(1-4-11)7-14(12)9-2-5-13-6-3-9/h8-9,11H,1-7,10H2
InChIKeyXKTGERNGEQJZIK-UHFFFAOYSA-N
XLogP-0.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol?
The IUPAC name of 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol (CID 64929123) is 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol.
What is the SMILES notation for 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol?
The canonical SMILES for 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol is NC(CCO)CS(=O)C1CCOCC1.
What is the InChIKey of 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol?
The InChIKey is XKTGERNGEQJZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c10-8(1-4-11)7-14(12)9-2-5-13-6-3-9/h8-9,11H,1-7,10H2.
What are the key properties of 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol?
3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol has a molecular weight of 221.32 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(oxan-4-ylsulfinyl)butan-1-ol is sourced from PubChem (CID 64929123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).