6-methyl-3-(4-phenylphenyl)-1,4-thiazepane

C18H21NS — CID 66227757

IUPAC6-methyl-3-(4-phenylphenyl)-1,4-thiazepane
SMILESCC1CNC(c2ccc(-c3ccccc3)cc2)CSC1
InChIInChI=1S/C18H21NS/c1-14-11-19-18(13-20-12-14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,18-19H,11-13H2,1H3
InChIKeyYCNMNIYPLJIVQT-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.37
Rot. Bonds2

About 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane

6-methyl-3-(4-phenylphenyl)-1,4-thiazepane (PubChem CID 66227757) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane.

Molecular Properties

Compound Name6-methyl-3-(4-phenylphenyl)-1,4-thiazepane
PubChem CID66227757
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name6-methyl-3-(4-phenylphenyl)-1,4-thiazepane
SMILESCC1CNC(c2ccc(-c3ccccc3)cc2)CSC1
InChIInChI=1S/C18H21NS/c1-14-11-19-18(13-20-12-14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,18-19H,11-13H2,1H3
InChIKeyYCNMNIYPLJIVQT-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane?
The IUPAC name of 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane (CID 66227757) is 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane.
What is the SMILES notation for 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane?
The canonical SMILES for 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane is CC1CNC(c2ccc(-c3ccccc3)cc2)CSC1.
What is the InChIKey of 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane?
The InChIKey is YCNMNIYPLJIVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-14-11-19-18(13-20-12-14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,18-19H,11-13H2,1H3.
What are the key properties of 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane?
6-methyl-3-(4-phenylphenyl)-1,4-thiazepane has a molecular weight of 283.44 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-phenylphenyl)-1,4-thiazepane is sourced from PubChem (CID 66227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).