2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone

C19H26FNOS — CID 99882580

IUPAC2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C19H26FNOS/c20-17-10-8-15(9-11-17)16-5-3-4-12-21(13-16)19(22)14-23-18-6-1-2-7-18/h8-11,16,18H,1-7,12-14H2/t16-/m0/s1
InChIKeyPTPOVCWPWBFEOB-INIZCTEOSA-N
MW335.49 g/mol
LogP4.60
Rot. Bonds4

About 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone

2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone (PubChem CID 99882580) has the molecular formula C19H26FNOS and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone
PubChem CID99882580
Molecular FormulaC19H26FNOS
Molecular Weight335.49 g/mol
Exact Mass335.17
IUPAC Name2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C19H26FNOS/c20-17-10-8-15(9-11-17)16-5-3-4-12-21(13-16)19(22)14-23-18-6-1-2-7-18/h8-11,16,18H,1-7,12-14H2/t16-/m0/s1
InChIKeyPTPOVCWPWBFEOB-INIZCTEOSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone (CID 99882580) is 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone is O=C(CSC1CCCC1)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The InChIKey is PTPOVCWPWBFEOB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26FNOS/c20-17-10-8-15(9-11-17)16-5-3-4-12-21(13-16)19(22)14-23-18-6-1-2-7-18/h8-11,16,18H,1-7,12-14H2/t16-/m0/s1.
What are the key properties of 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone has a molecular weight of 335.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 99882580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).