3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane

C13H18BrNS — CID 66226053

IUPAC3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane
SMILESCC1CCNC(c2ccc(Br)cc2)C(C)S1
InChIInChI=1S/C13H18BrNS/c1-9-7-8-15-13(10(2)16-9)11-3-5-12(14)6-4-11/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyNXMRQEHEAZWISR-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.99
Rot. Bonds1

About 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane

3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane (PubChem CID 66226053) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane
PubChem CID66226053
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane
SMILESCC1CCNC(c2ccc(Br)cc2)C(C)S1
InChIInChI=1S/C13H18BrNS/c1-9-7-8-15-13(10(2)16-9)11-3-5-12(14)6-4-11/h3-6,9-10,13,15H,7-8H2,1-2H3
InChIKeyNXMRQEHEAZWISR-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane?
The IUPAC name of 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane (CID 66226053) is 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane is CC1CCNC(c2ccc(Br)cc2)C(C)S1.
What is the InChIKey of 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane?
The InChIKey is NXMRQEHEAZWISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-9-7-8-15-13(10(2)16-9)11-3-5-12(14)6-4-11/h3-6,9-10,13,15H,7-8H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane?
3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane has a molecular weight of 300.27 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 66226053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).