5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one

C18H27NOS — CID 24793609

IUPAC5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C18H27NOS/c1-18(2,3)15-9-10-17(20)19(12-11-15)13-14-21-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
InChIKeyNHVDFDFXFZBBJT-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.45
Rot. Bonds4

About 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one

5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one (PubChem CID 24793609) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one
PubChem CID24793609
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C18H27NOS/c1-18(2,3)15-9-10-17(20)19(12-11-15)13-14-21-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
InChIKeyNHVDFDFXFZBBJT-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
CID 24761332
(5R)-5-tert-butyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789324
(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789366
(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-(phenylthio)propyl]-2-azepanone
CID 24789370
(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
CID 24789375
5-Tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
CID 24789419
5-Methyl-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24789469
(5R)-5-methyl-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
CID 24793508
(5R)-5-tert-butyl-1-[(3S)-3-[(4-methylphenyl)thio]-3-phenylpropyl]-2-azepanone
CID 24793509
5-Methyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
CID 24793608
(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-methylazepan-2-one
CID 42628572
(5R)-1-[(2R)-3-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-tert-butylazepan-2-one
CID 42628575

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one?
The IUPAC name of 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one (CID 24793609) is 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one.
What is the SMILES notation for 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one?
The canonical SMILES for 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one is CC(C)(C)C1CCC(=O)N(CCSc2ccccc2)CC1.
What is the InChIKey of 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one?
The InChIKey is NHVDFDFXFZBBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-18(2,3)15-9-10-17(20)19(12-11-15)13-14-21-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one?
5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one has a molecular weight of 305.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-phenylsulfanylethyl)azepan-2-one is sourced from PubChem (CID 24793609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).