3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C14H14BrNOS — CID 86901120

IUPAC3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESBrc1ccccc1SCc1noc2c1CCCC2
InChIInChI=1S/C14H14BrNOS/c15-11-6-2-4-8-14(11)18-9-12-10-5-1-3-7-13(10)17-16-12/h2,4,6,8H,1,3,5,7,9H2
InChIKeyDENCSYPDZWJPMI-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.61
Rot. Bonds3

About 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901120) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901120
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESBrc1ccccc1SCc1noc2c1CCCC2
InChIInChI=1S/C14H14BrNOS/c15-11-6-2-4-8-14(11)18-9-12-10-5-1-3-7-13(10)17-16-12/h2,4,6,8H,1,3,5,7,9H2
InChIKeyDENCSYPDZWJPMI-UHFFFAOYSA-N
XLogP4.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901120) is 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Brc1ccccc1SCc1noc2c1CCCC2.
What is the InChIKey of 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is DENCSYPDZWJPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c15-11-6-2-4-8-14(11)18-9-12-10-5-1-3-7-13(10)17-16-12/h2,4,6,8H,1,3,5,7,9H2.
What are the key properties of 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 324.24 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).