N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide

C18H24FNOS — CID 4647886

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1ccccc1F)NCCC1=CCCCC1
InChIInChI=1S/C18H24FNOS/c19-17-9-5-4-8-16(17)14-22-13-11-18(21)20-12-10-15-6-2-1-3-7-15/h4-6,8-9H,1-3,7,10-14H2,(H,20,21)
InChIKeyDWSNJLNQIRTURT-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.46
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide (PubChem CID 4647886) has the molecular formula C18H24FNOS and a molecular weight of 321.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
PubChem CID4647886
Molecular FormulaC18H24FNOS
Molecular Weight321.46 g/mol
Exact Mass321.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1ccccc1F)NCCC1=CCCCC1
InChIInChI=1S/C18H24FNOS/c19-17-9-5-4-8-16(17)14-22-13-11-18(21)20-12-10-15-6-2-1-3-7-15/h4-6,8-9H,1-3,7,10-14H2,(H,20,21)
InChIKeyDWSNJLNQIRTURT-UHFFFAOYSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide (CID 4647886) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide is O=C(CCSCc1ccccc1F)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
The InChIKey is DWSNJLNQIRTURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNOS/c19-17-9-5-4-8-16(17)14-22-13-11-18(21)20-12-10-15-6-2-1-3-7-15/h4-6,8-9H,1-3,7,10-14H2,(H,20,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide has a molecular weight of 321.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 4647886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).