8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

C17H17BrN2OS — CID 177150943

IUPAC8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
SMILESBrc1ccc2c(c1)-c1onc(NSCC3CC3)c1CC21CC1
InChIInChI=1S/C17H17BrN2OS/c18-11-3-4-14-12(7-11)15-13(8-17(14)5-6-17)16(19-21-15)20-22-9-10-1-2-10/h3-4,7,10H,1-2,5-6,8-9H2,(H,19,20)
InChIKeyRPIAJXGDRXTJDH-UHFFFAOYSA-N
MW377.31 g/mol
LogP5.16
Rot. Bonds4

About 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (PubChem CID 177150943) has the molecular formula C17H17BrN2OS and a molecular weight of 377.31 g/mol. Its IUPAC name is 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.

Molecular Properties

Compound Name8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
PubChem CID177150943
Molecular FormulaC17H17BrN2OS
Molecular Weight377.31 g/mol
Exact Mass376.02
IUPAC Name8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
SMILESBrc1ccc2c(c1)-c1onc(NSCC3CC3)c1CC21CC1
InChIInChI=1S/C17H17BrN2OS/c18-11-3-4-14-12(7-11)15-13(8-17(14)5-6-17)16(19-21-15)20-22-9-10-1-2-10/h3-4,7,10H,1-2,5-6,8-9H2,(H,19,20)
InChIKeyRPIAJXGDRXTJDH-UHFFFAOYSA-N
XLogP5.16
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.31
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The IUPAC name of 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (CID 177150943) is 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.
What is the SMILES notation for 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The canonical SMILES for 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is Brc1ccc2c(c1)-c1onc(NSCC3CC3)c1CC21CC1.
What is the InChIKey of 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The InChIKey is RPIAJXGDRXTJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2OS/c18-11-3-4-14-12(7-11)15-13(8-17(14)5-6-17)16(19-21-15)20-22-9-10-1-2-10/h3-4,7,10H,1-2,5-6,8-9H2,(H,19,20).
What are the key properties of 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine has a molecular weight of 377.31 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(cyclopropylmethylsulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is sourced from PubChem (CID 177150943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).