2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol

C9H16N2O2S — CID 106159206

IUPAC2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol
SMILESCSC(CO)C(C)NCc1cnco1
InChIInChI=1S/C9H16N2O2S/c1-7(9(5-12)14-2)11-4-8-3-10-6-13-8/h3,6-7,9,11-12H,4-5H2,1-2H3
InChIKeyLRRQMLXDMMYSSK-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.88
Rot. Bonds6

About 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol

2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol (PubChem CID 106159206) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol
PubChem CID106159206
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol
SMILESCSC(CO)C(C)NCc1cnco1
InChIInChI=1S/C9H16N2O2S/c1-7(9(5-12)14-2)11-4-8-3-10-6-13-8/h3,6-7,9,11-12H,4-5H2,1-2H3
InChIKeyLRRQMLXDMMYSSK-UHFFFAOYSA-N
XLogP0.88
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol (CID 106159206) is 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol is CSC(CO)C(C)NCc1cnco1.
What is the InChIKey of 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol?
The InChIKey is LRRQMLXDMMYSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(9(5-12)14-2)11-4-8-3-10-6-13-8/h3,6-7,9,11-12H,4-5H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol?
2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol has a molecular weight of 216.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(1,3-oxazol-5-ylmethylamino)butan-1-ol is sourced from PubChem (CID 106159206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).