[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate

C14H17F2NO3S — CID 2449742

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H17F2NO3S/c1-2-3-4-13(19)20-9-12(18)17-10-5-7-11(8-6-10)21-14(15)16/h5-8,14H,2-4,9H2,1H3,(H,17,18)
InChIKeyQFCRSJLYNPPTFG-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.67
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate (PubChem CID 2449742) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
PubChem CID2449742
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H17F2NO3S/c1-2-3-4-13(19)20-9-12(18)17-10-5-7-11(8-6-10)21-14(15)16/h5-8,14H,2-4,9H2,1H3,(H,17,18)
InChIKeyQFCRSJLYNPPTFG-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate (CID 2449742) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate?
The InChIKey is QFCRSJLYNPPTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-2-3-4-13(19)20-9-12(18)17-10-5-7-11(8-6-10)21-14(15)16/h5-8,14H,2-4,9H2,1H3,(H,17,18).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate has a molecular weight of 317.36 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate is sourced from PubChem (CID 2449742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).