[2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate

C16H21NO3S — CID 4828986

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO3S/c1-21-14-9-5-4-8-13(14)16(19)20-12-15(18)17-10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyPFBKZOWQCOZQEP-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.97
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 4828986) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID4828986
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO3S/c1-21-14-9-5-4-8-13(14)16(19)20-12-15(18)17-10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeyPFBKZOWQCOZQEP-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 4828986) is [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is PFBKZOWQCOZQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21-14-9-5-4-8-13(14)16(19)20-12-15(18)17-10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-12H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 307.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 4828986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).