(4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C10H12BrNOS — CID 24807902

IUPAC(4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(c2sccc2Br)=N1
InChIInChI=1S/C10H12BrNOS/c1-6(2)8-5-13-10(12-8)9-7(11)3-4-14-9/h3-4,6,8H,5H2,1-2H3/t8-/m1/s1
InChIKeyOOTKTTVQJWUUJW-MRVPVSSYSA-N
MW274.18 g/mol
LogP3.31
Rot. Bonds2

About (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 24807902) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID24807902
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name(4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(c2sccc2Br)=N1
InChIInChI=1S/C10H12BrNOS/c1-6(2)8-5-13-10(12-8)9-7(11)3-4-14-9/h3-4,6,8H,5H2,1-2H3/t8-/m1/s1
InChIKeyOOTKTTVQJWUUJW-MRVPVSSYSA-N
XLogP3.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 24807902) is (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC(c2sccc2Br)=N1.
What is the InChIKey of (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is OOTKTTVQJWUUJW-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-6(2)8-5-13-10(12-8)9-7(11)3-4-14-9/h3-4,6,8H,5H2,1-2H3/t8-/m1/s1.
What are the key properties of (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 274.18 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3-bromothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 24807902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).