4-(2-ethylsulfanylanilino)azepan-2-one

C14H20N2OS — CID 63887912

IUPAC4-(2-ethylsulfanylanilino)azepan-2-one
SMILESCCSc1ccccc1NC1CCCNC(=O)C1
InChIInChI=1S/C14H20N2OS/c1-2-18-13-8-4-3-7-12(13)16-11-6-5-9-15-14(17)10-11/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H,15,17)
InChIKeyNNCNJTAQBYOCBU-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.88
Rot. Bonds4

About 4-(2-ethylsulfanylanilino)azepan-2-one

4-(2-ethylsulfanylanilino)azepan-2-one (PubChem CID 63887912) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-(2-ethylsulfanylanilino)azepan-2-one.

Molecular Properties

Compound Name4-(2-ethylsulfanylanilino)azepan-2-one
PubChem CID63887912
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-(2-ethylsulfanylanilino)azepan-2-one
SMILESCCSc1ccccc1NC1CCCNC(=O)C1
InChIInChI=1S/C14H20N2OS/c1-2-18-13-8-4-3-7-12(13)16-11-6-5-9-15-14(17)10-11/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H,15,17)
InChIKeyNNCNJTAQBYOCBU-UHFFFAOYSA-N
XLogP2.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfanylanilino)azepan-2-one?
The IUPAC name of 4-(2-ethylsulfanylanilino)azepan-2-one (CID 63887912) is 4-(2-ethylsulfanylanilino)azepan-2-one.
What is the SMILES notation for 4-(2-ethylsulfanylanilino)azepan-2-one?
The canonical SMILES for 4-(2-ethylsulfanylanilino)azepan-2-one is CCSc1ccccc1NC1CCCNC(=O)C1.
What is the InChIKey of 4-(2-ethylsulfanylanilino)azepan-2-one?
The InChIKey is NNCNJTAQBYOCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-2-18-13-8-4-3-7-12(13)16-11-6-5-9-15-14(17)10-11/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3,(H,15,17).
What are the key properties of 4-(2-ethylsulfanylanilino)azepan-2-one?
4-(2-ethylsulfanylanilino)azepan-2-one has a molecular weight of 264.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfanylanilino)azepan-2-one is sourced from PubChem (CID 63887912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).