2-(2-methyl-4-methylsulfinylphenyl)azepane

C14H21NOS — CID 163719044

IUPAC2-(2-methyl-4-methylsulfinylphenyl)azepane
SMILESCc1cc(S(C)=O)ccc1C1CCCCCN1
InChIInChI=1S/C14H21NOS/c1-11-10-12(17(2)16)7-8-13(11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3
InChIKeyKPWVXHLANJPHFG-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.94
Rot. Bonds2

About 2-(2-methyl-4-methylsulfinylphenyl)azepane

2-(2-methyl-4-methylsulfinylphenyl)azepane (PubChem CID 163719044) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-(2-methyl-4-methylsulfinylphenyl)azepane.

Molecular Properties

Compound Name2-(2-methyl-4-methylsulfinylphenyl)azepane
PubChem CID163719044
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-(2-methyl-4-methylsulfinylphenyl)azepane
SMILESCc1cc(S(C)=O)ccc1C1CCCCCN1
InChIInChI=1S/C14H21NOS/c1-11-10-12(17(2)16)7-8-13(11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3
InChIKeyKPWVXHLANJPHFG-UHFFFAOYSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-fluoro-2-methylphenyl)piperidine
CID 55278633
(2S)-2-(4-methoxy-2-methylphenyl)azepane
CID 26189003
2-(4-chloro-2-methylphenyl)pyrrolidine
CID 55268605
2-(2,3-difluoro-4-methylphenyl)piperidine
CID 84678474
2-[2-methyl-4-(trifluoromethyl)phenyl]pyrrolidine
CID 103693387
2,5-dimethyl-4-piperidin-2-ylaniline
CID 58255114
2-(2-methoxy-3-methylphenyl)azepane
CID 5021978
2-(4-methyl-2-methylsulfonylphenyl)piperidine
CID 117386781
(2R)-2-(2,6-dimethylphenyl)piperidine;hydrochloride
CID 171195444
2-(2,4-dibromophenyl)azepane
CID 107938538
(2S)-2-(2-chloro-3-methylphenyl)pyrrolidine
CID 55274966
(2R)-2-(4,5-dimethylfuran-2-yl)piperidine;hydrochloride
CID 171195696

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-methylsulfinylphenyl)azepane?
The IUPAC name of 2-(2-methyl-4-methylsulfinylphenyl)azepane (CID 163719044) is 2-(2-methyl-4-methylsulfinylphenyl)azepane.
What is the SMILES notation for 2-(2-methyl-4-methylsulfinylphenyl)azepane?
The canonical SMILES for 2-(2-methyl-4-methylsulfinylphenyl)azepane is Cc1cc(S(C)=O)ccc1C1CCCCCN1.
What is the InChIKey of 2-(2-methyl-4-methylsulfinylphenyl)azepane?
The InChIKey is KPWVXHLANJPHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-10-12(17(2)16)7-8-13(11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3.
What are the key properties of 2-(2-methyl-4-methylsulfinylphenyl)azepane?
2-(2-methyl-4-methylsulfinylphenyl)azepane has a molecular weight of 251.39 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-methylsulfinylphenyl)azepane is sourced from PubChem (CID 163719044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).