1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene

C31H31NOS — CID 175237424

IUPAC1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene
SMILESC1=CC=CNC=C1.CS(=O)c1ccc(C2CCc3c(ccc4c3CCc3ccccc3-4)C2)cc1
InChIInChI=1S/C25H24OS.C6H7N/c1-27(26)21-11-6-17(7-12-21)19-9-13-23-20(16-19)10-15-24-22-5-3-2-4-18(22)8-14-25(23)24;1-2-4-6-7-5-3-1/h2-7,10-12,15,19H,8-9,13-14,16H2,1H3;1-7H
InChIKeyMYVOTLBUFGNMTL-UHFFFAOYSA-N
MW465.66 g/mol
LogP6.64
Rot. Bonds2

About 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene

1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene (PubChem CID 175237424) has the molecular formula C31H31NOS and a molecular weight of 465.66 g/mol. Its IUPAC name is 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene.

Molecular Properties

Compound Name1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene
PubChem CID175237424
Molecular FormulaC31H31NOS
Molecular Weight465.66 g/mol
Exact Mass465.21
IUPAC Name1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene
SMILESC1=CC=CNC=C1.CS(=O)c1ccc(C2CCc3c(ccc4c3CCc3ccccc3-4)C2)cc1
InChIInChI=1S/C25H24OS.C6H7N/c1-27(26)21-11-6-17(7-12-21)19-9-13-23-20(16-19)10-15-24-22-5-3-2-4-18(22)8-14-25(23)24;1-2-4-6-7-5-3-1/h2-7,10-12,15,19H,8-9,13-14,16H2,1H3;1-7H
InChIKeyMYVOTLBUFGNMTL-UHFFFAOYSA-N
XLogP6.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene?
The IUPAC name of 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene (CID 175237424) is 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene.
What is the SMILES notation for 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene?
The canonical SMILES for 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene is C1=CC=CNC=C1.CS(=O)c1ccc(C2CCc3c(ccc4c3CCc3ccccc3-4)C2)cc1.
What is the InChIKey of 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene?
The InChIKey is MYVOTLBUFGNMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24OS.C6H7N/c1-27(26)21-11-6-17(7-12-21)19-9-13-23-20(16-19)10-15-24-22-5-3-2-4-18(22)8-14-25(23)24;1-2-4-6-7-5-3-1/h2-7,10-12,15,19H,8-9,13-14,16H2,1H3;1-7H.
What are the key properties of 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene?
1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene has a molecular weight of 465.66 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;2-(4-methylsulfinylphenyl)-1,2,3,4,5,6-hexahydrochrysene is sourced from PubChem (CID 175237424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).