5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one

C19H29NOS — CID 24789419

IUPAC5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
SMILESCc1ccc(SCCN2CCC(C(C)(C)C)CCC2=O)cc1
InChIInChI=1S/C19H29NOS/c1-15-5-8-17(9-6-15)22-14-13-20-12-11-16(19(2,3)4)7-10-18(20)21/h5-6,8-9,16H,7,10-14H2,1-4H3
InChIKeyYSWCMXBRVDUNHN-UHFFFAOYSA-N
MW319.51 g/mol
LogP4.76
Rot. Bonds4

About 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one

5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one (PubChem CID 24789419) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
PubChem CID24789419
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
SMILESCc1ccc(SCCN2CCC(C(C)(C)C)CCC2=O)cc1
InChIInChI=1S/C19H29NOS/c1-15-5-8-17(9-6-15)22-14-13-20-12-11-16(19(2,3)4)7-10-18(20)21/h5-6,8-9,16H,7,10-14H2,1-4H3
InChIKeyYSWCMXBRVDUNHN-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
1-{3-[(4-Methylphenyl)thio]propanoyl}pyrrolidine
CID 893368
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
1-({1-[(4-Methylphenyl)sulfonyl]cyclopropyl}carbonyl)azepane
CID 3239091
1-Methyl-4-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepan-5-one
CID 16060962
4-[2-(4-Methylphenyl)sulfanylethyl]-1-propyl-1,4-diazepan-5-one
CID 16060969
(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-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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The IUPAC name of 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one (CID 24789419) is 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one.
What is the SMILES notation for 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The canonical SMILES for 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one is Cc1ccc(SCCN2CCC(C(C)(C)C)CCC2=O)cc1.
What is the InChIKey of 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
The InChIKey is YSWCMXBRVDUNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NOS/c1-15-5-8-17(9-6-15)22-14-13-20-12-11-16(19(2,3)4)7-10-18(20)21/h5-6,8-9,16H,7,10-14H2,1-4H3.
What are the key properties of 5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one?
5-tert-butyl-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one has a molecular weight of 319.51 g/mol, XLogP of 4.76, 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-(4-methylphenyl)sulfanylethyl]azepan-2-one is sourced from PubChem (CID 24789419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).