butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate

C17H24FNO3S — CID 70302169

IUPACbutyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate
SMILESCCCCOC(=O)NC(CCC(C)=O)(SC)c1ccccc1F
InChIInChI=1S/C17H24FNO3S/c1-4-5-12-22-16(21)19-17(23-3,11-10-13(2)20)14-8-6-7-9-15(14)18/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)
InChIKeyIUCOLSFPIIHXBH-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.24
Rot. Bonds9

About butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate

butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate (PubChem CID 70302169) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate
PubChem CID70302169
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Namebutyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate
SMILESCCCCOC(=O)NC(CCC(C)=O)(SC)c1ccccc1F
InChIInChI=1S/C17H24FNO3S/c1-4-5-12-22-16(21)19-17(23-3,11-10-13(2)20)14-8-6-7-9-15(14)18/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)
InChIKeyIUCOLSFPIIHXBH-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-5-chloro-5-(2-fluorophenyl)pentan-2-one
CID 67510665
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2-(butoxycarbonylamino)-2-propylpentanoic acid
CID 87963773
butyl 2-(2-fluoroanilino)-2-oxoacetate
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2-(butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 87697648
2-amino-5-butoxy-2-(2-fluorophenyl)-N-methylpentane-1-sulfonamide
CID 129202028
butyl N-(phenylcarbamoyl)carbamate
CID 67363969
butyl acetate;4-phenylbutan-2-one
CID 174875943
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
[5-butoxy-2-(2-fluorophenyl)-1-(methylsulfamoyl)pentan-2-yl]thiourea
CID 129202041
butyl 2-(N-acetyl-2-fluoroanilino)butanoate
CID 70134902
butyl N-anilinocarbamate
CID 57279128

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate?
The IUPAC name of butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate (CID 70302169) is butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate.
What is the SMILES notation for butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate?
The canonical SMILES for butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate is CCCCOC(=O)NC(CCC(C)=O)(SC)c1ccccc1F.
What is the InChIKey of butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate?
The InChIKey is IUCOLSFPIIHXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-4-5-12-22-16(21)19-17(23-3,11-10-13(2)20)14-8-6-7-9-15(14)18/h6-9H,4-5,10-12H2,1-3H3,(H,19,21).
What are the key properties of butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate?
butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentyl]carbamate is sourced from PubChem (CID 70302169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).