3-(4-bromophenyl)-5-methyl-1,4-thiazepane

C12H16BrNS — CID 66234655

IUPAC3-(4-bromophenyl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H16BrNS/c1-9-6-7-15-8-12(14-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3
InChIKeyOILSCUJCSFWMFV-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.61
Rot. Bonds1

About 3-(4-bromophenyl)-5-methyl-1,4-thiazepane

3-(4-bromophenyl)-5-methyl-1,4-thiazepane (PubChem CID 66234655) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-methyl-1,4-thiazepane
PubChem CID66234655
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name3-(4-bromophenyl)-5-methyl-1,4-thiazepane
SMILESCC1CCSCC(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H16BrNS/c1-9-6-7-15-8-12(14-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3
InChIKeyOILSCUJCSFWMFV-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-methyl-1,4-thiazepane?
The IUPAC name of 3-(4-bromophenyl)-5-methyl-1,4-thiazepane (CID 66234655) is 3-(4-bromophenyl)-5-methyl-1,4-thiazepane.
What is the SMILES notation for 3-(4-bromophenyl)-5-methyl-1,4-thiazepane?
The canonical SMILES for 3-(4-bromophenyl)-5-methyl-1,4-thiazepane is CC1CCSCC(c2ccc(Br)cc2)N1.
What is the InChIKey of 3-(4-bromophenyl)-5-methyl-1,4-thiazepane?
The InChIKey is OILSCUJCSFWMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-9-6-7-15-8-12(14-9)10-2-4-11(13)5-3-10/h2-5,9,12,14H,6-8H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-methyl-1,4-thiazepane?
3-(4-bromophenyl)-5-methyl-1,4-thiazepane has a molecular weight of 286.24 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-methyl-1,4-thiazepane is sourced from PubChem (CID 66234655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).