3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol

C9H15NO2S — CID 103705992

IUPAC3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol
SMILESCc1cc(CSC(C)C(C)O)on1
InChIInChI=1S/C9H15NO2S/c1-6-4-9(12-10-6)5-13-8(3)7(2)11/h4,7-8,11H,5H2,1-3H3
InChIKeyNOXRAKFLQJBWCA-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.99
Rot. Bonds4

About 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol

3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol (PubChem CID 103705992) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol
PubChem CID103705992
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol
SMILESCc1cc(CSC(C)C(C)O)on1
InChIInChI=1S/C9H15NO2S/c1-6-4-9(12-10-6)5-13-8(3)7(2)11/h4,7-8,11H,5H2,1-3H3
InChIKeyNOXRAKFLQJBWCA-UHFFFAOYSA-N
XLogP1.99
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol (CID 103705992) is 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol is Cc1cc(CSC(C)C(C)O)on1.
What is the InChIKey of 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol?
The InChIKey is NOXRAKFLQJBWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-6-4-9(12-10-6)5-13-8(3)7(2)11/h4,7-8,11H,5H2,1-3H3.
What are the key properties of 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol?
3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol has a molecular weight of 201.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 103705992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).