2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide

C16H19F4NOS — CID 23858547

IUPAC2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
SMILESCCC(SC1CCCCC1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C16H19F4NOS/c1-2-12(23-9-6-4-3-5-7-9)16(22)21-15-13(19)10(17)8-11(18)14(15)20/h8-9,12H,2-7H2,1H3,(H,21,22)
InChIKeySYVSYMAOQRKNQA-UHFFFAOYSA-N
MW349.39 g/mol
LogP5.03
Rot. Bonds5

About 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide

2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide (PubChem CID 23858547) has the molecular formula C16H19F4NOS and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
PubChem CID23858547
Molecular FormulaC16H19F4NOS
Molecular Weight349.39 g/mol
Exact Mass349.11
IUPAC Name2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
SMILESCCC(SC1CCCCC1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C16H19F4NOS/c1-2-12(23-9-6-4-3-5-7-9)16(22)21-15-13(19)10(17)8-11(18)14(15)20/h8-9,12H,2-7H2,1H3,(H,21,22)
InChIKeySYVSYMAOQRKNQA-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The IUPAC name of 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide (CID 23858547) is 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide.
What is the SMILES notation for 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The canonical SMILES for 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide is CCC(SC1CCCCC1)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The InChIKey is SYVSYMAOQRKNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NOS/c1-2-12(23-9-6-4-3-5-7-9)16(22)21-15-13(19)10(17)8-11(18)14(15)20/h8-9,12H,2-7H2,1H3,(H,21,22).
What are the key properties of 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide has a molecular weight of 349.39 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide is sourced from PubChem (CID 23858547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).