N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine

C8H12N2OS — CID 131000683

IUPACN-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine
SMILESCc1nocc1CNC1CSC1
InChIInChI=1S/C8H12N2OS/c1-6-7(3-11-10-6)2-9-8-4-12-5-8/h3,8-9H,2,4-5H2,1H3
InChIKeyIUPUOUGKCOZJDW-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.19
Rot. Bonds3

About N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine

N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine (PubChem CID 131000683) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine.

Molecular Properties

Compound NameN-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine
PubChem CID131000683
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC NameN-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine
SMILESCc1nocc1CNC1CSC1
InChIInChI=1S/C8H12N2OS/c1-6-7(3-11-10-6)2-9-8-4-12-5-8/h3,8-9H,2,4-5H2,1H3
InChIKeyIUPUOUGKCOZJDW-UHFFFAOYSA-N
XLogP1.19
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine?
The IUPAC name of N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine (CID 131000683) is N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine.
What is the SMILES notation for N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine?
The canonical SMILES for N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine is Cc1nocc1CNC1CSC1.
What is the InChIKey of N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine?
The InChIKey is IUPUOUGKCOZJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-6-7(3-11-10-6)2-9-8-4-12-5-8/h3,8-9H,2,4-5H2,1H3.
What are the key properties of N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine?
N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine has a molecular weight of 184.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2-oxazol-4-yl)methyl]thietan-3-amine is sourced from PubChem (CID 131000683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).