(2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine

C15H16FNS — CID 142006476

IUPAC(2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine
SMILESCSc1ccc(C2=CC=N[C@@H](C)C(F)=C2C)cc1
InChIInChI=1S/C15H16FNS/c1-10-14(8-9-17-11(2)15(10)16)12-4-6-13(18-3)7-5-12/h4-9,11H,1-3H3/t11-/m0/s1
InChIKeyVXWOVTIEQZXKSG-NSHDSACASA-N
MW261.37 g/mol
LogP4.51
Rot. Bonds2

About (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine

(2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine (PubChem CID 142006476) has the molecular formula C15H16FNS and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine.

Molecular Properties

Compound Name(2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine
PubChem CID142006476
Molecular FormulaC15H16FNS
Molecular Weight261.37 g/mol
Exact Mass261.10
IUPAC Name(2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine
SMILESCSc1ccc(C2=CC=N[C@@H](C)C(F)=C2C)cc1
InChIInChI=1S/C15H16FNS/c1-10-14(8-9-17-11(2)15(10)16)12-4-6-13(18-3)7-5-12/h4-9,11H,1-3H3/t11-/m0/s1
InChIKeyVXWOVTIEQZXKSG-NSHDSACASA-N
XLogP4.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine?
The IUPAC name of (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine (CID 142006476) is (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine.
What is the SMILES notation for (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine?
The canonical SMILES for (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine is CSc1ccc(C2=CC=N[C@@H](C)C(F)=C2C)cc1.
What is the InChIKey of (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine?
The InChIKey is VXWOVTIEQZXKSG-NSHDSACASA-N. The full InChI is InChI=1S/C15H16FNS/c1-10-14(8-9-17-11(2)15(10)16)12-4-6-13(18-3)7-5-12/h4-9,11H,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine?
(2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine has a molecular weight of 261.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-fluoro-2,4-dimethyl-5-(4-methylsulfanylphenyl)-2H-azepine is sourced from PubChem (CID 142006476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).