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

C9H19NO2S — CID 64899880

IUPAC3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol
SMILESNC(CCO)CSC1CCOCC1
InChIInChI=1S/C9H19NO2S/c10-8(1-4-11)7-13-9-2-5-12-6-3-9/h8-9,11H,1-7,10H2
InChIKeyKMAWKXYGPHZQBI-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.61
Rot. Bonds5

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

3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol (PubChem CID 64899880) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol
PubChem CID64899880
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol
SMILESNC(CCO)CSC1CCOCC1
InChIInChI=1S/C9H19NO2S/c10-8(1-4-11)7-13-9-2-5-12-6-3-9/h8-9,11H,1-7,10H2
InChIKeyKMAWKXYGPHZQBI-UHFFFAOYSA-N
XLogP0.61
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.61
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-ylsulfanyl)butan-1-ol?
The IUPAC name of 3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol (CID 64899880) is 3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol.
What is the SMILES notation for 3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol?
The canonical SMILES for 3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol is NC(CCO)CSC1CCOCC1.
What is the InChIKey of 3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol?
The InChIKey is KMAWKXYGPHZQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c10-8(1-4-11)7-13-9-2-5-12-6-3-9/h8-9,11H,1-7,10H2.
What are the key properties of 3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol?
3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol has a molecular weight of 205.32 g/mol, XLogP of 0.61, 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-ylsulfanyl)butan-1-ol is sourced from PubChem (CID 64899880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).