5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol

C13H14BrNOS — CID 11381384

IUPAC5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol
SMILESCC1C(O)N=C(c2ccc(Br)cc2)SC12CC2
InChIInChI=1S/C13H14BrNOS/c1-8-11(16)15-12(17-13(8)6-7-13)9-2-4-10(14)5-3-9/h2-5,8,11,16H,6-7H2,1H3
InChIKeyNCHIXITTYSJAPG-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.43
Rot. Bonds1

About 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol

5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol (PubChem CID 11381384) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol.

Molecular Properties

Compound Name5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol
PubChem CID11381384
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol
SMILESCC1C(O)N=C(c2ccc(Br)cc2)SC12CC2
InChIInChI=1S/C13H14BrNOS/c1-8-11(16)15-12(17-13(8)6-7-13)9-2-4-10(14)5-3-9/h2-5,8,11,16H,6-7H2,1H3
InChIKeyNCHIXITTYSJAPG-UHFFFAOYSA-N
XLogP3.43
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol?
The IUPAC name of 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol (CID 11381384) is 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol.
What is the SMILES notation for 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol?
The canonical SMILES for 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol is CC1C(O)N=C(c2ccc(Br)cc2)SC12CC2.
What is the InChIKey of 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol?
The InChIKey is NCHIXITTYSJAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-8-11(16)15-12(17-13(8)6-7-13)9-2-4-10(14)5-3-9/h2-5,8,11,16H,6-7H2,1H3.
What are the key properties of 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol?
5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol has a molecular weight of 312.23 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-8-methyl-4-thia-6-azaspiro[2.5]oct-5-en-7-ol is sourced from PubChem (CID 11381384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).