2-(3-methylbutylsulfanyl)-1,3-oxazole

C8H13NOS — CID 59855746

IUPAC2-(3-methylbutylsulfanyl)-1,3-oxazole
SMILESCC(C)CCSc1ncco1
InChIInChI=1S/C8H13NOS/c1-7(2)3-6-11-8-9-4-5-10-8/h4-5,7H,3,6H2,1-2H3
InChIKeyMVSGUYHNODURJW-UHFFFAOYSA-N
MW171.27 g/mol
LogP2.81
Rot. Bonds4

About 2-(3-methylbutylsulfanyl)-1,3-oxazole

2-(3-methylbutylsulfanyl)-1,3-oxazole (PubChem CID 59855746) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-1,3-oxazole
PubChem CID59855746
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC Name2-(3-methylbutylsulfanyl)-1,3-oxazole
SMILESCC(C)CCSc1ncco1
InChIInChI=1S/C8H13NOS/c1-7(2)3-6-11-8-9-4-5-10-8/h4-5,7H,3,6H2,1-2H3
InChIKeyMVSGUYHNODURJW-UHFFFAOYSA-N
XLogP2.81
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-1,3-oxazole?
The IUPAC name of 2-(3-methylbutylsulfanyl)-1,3-oxazole (CID 59855746) is 2-(3-methylbutylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-1,3-oxazole?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-1,3-oxazole is CC(C)CCSc1ncco1.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-1,3-oxazole?
The InChIKey is MVSGUYHNODURJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-7(2)3-6-11-8-9-4-5-10-8/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 2-(3-methylbutylsulfanyl)-1,3-oxazole?
2-(3-methylbutylsulfanyl)-1,3-oxazole has a molecular weight of 171.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 59855746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).