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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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).