[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate

C16H21NO3S — CID 42900730

IUPAC[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
SMILESCSc1ccccc1NC(=O)C(C)OC(=O)C1CCCC1
InChIInChI=1S/C16H21NO3S/c1-11(20-16(19)12-7-3-4-8-12)15(18)17-13-9-5-6-10-14(13)21-2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyLSFQAMRDARSDSS-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.47
Rot. Bonds5

About [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate

[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate (PubChem CID 42900730) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
PubChem CID42900730
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
SMILESCSc1ccccc1NC(=O)C(C)OC(=O)C1CCCC1
InChIInChI=1S/C16H21NO3S/c1-11(20-16(19)12-7-3-4-8-12)15(18)17-13-9-5-6-10-14(13)21-2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyLSFQAMRDARSDSS-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The IUPAC name of [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate (CID 42900730) is [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate.
What is the SMILES notation for [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The canonical SMILES for [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate is CSc1ccccc1NC(=O)C(C)OC(=O)C1CCCC1.
What is the InChIKey of [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
The InChIKey is LSFQAMRDARSDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11(20-16(19)12-7-3-4-8-12)15(18)17-13-9-5-6-10-14(13)21-2/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate?
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate has a molecular weight of 307.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate is sourced from PubChem (CID 42900730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).