[(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate

C17H18FNO4S — CID 157462717

IUPAC[(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate
SMILESCC(=O)Cc1ccc(F)c([C@](C)(CC(=O)COC(C)=O)N=C=S)c1
InChIInChI=1S/C17H18FNO4S/c1-11(20)6-13-4-5-16(18)15(7-13)17(3,19-10-24)8-14(22)9-23-12(2)21/h4-5,7H,6,8-9H2,1-3H3/t17-/m0/s1
InChIKeyCNRGOJYTOBRDAS-KRWDZBQOSA-N
MW351.40 g/mol
LogP2.80
Rot. Bonds8

About [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate

[(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate (PubChem CID 157462717) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate
PubChem CID157462717
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name[(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate
SMILESCC(=O)Cc1ccc(F)c([C@](C)(CC(=O)COC(C)=O)N=C=S)c1
InChIInChI=1S/C17H18FNO4S/c1-11(20)6-13-4-5-16(18)15(7-13)17(3,19-10-24)8-14(22)9-23-12(2)21/h4-5,7H,6,8-9H2,1-3H3/t17-/m0/s1
InChIKeyCNRGOJYTOBRDAS-KRWDZBQOSA-N
XLogP2.80
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(R)-N-[(2S)-2-[2-fluoro-5-(2-oxopropyl)phenyl]pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 159301963
1-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propan-2-one
CID 67391018
2-[2-fluoro-5-(2-oxopropyl)phenyl]acetonitrile
CID 130870436
1-(4-ethyl-3-fluorophenyl)propan-2-one
CID 118824683
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
CID 58452209
(3S)-3-amino-3-(2-fluoro-5-nitrosophenyl)butanoic acid
CID 87631732
(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370
4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
CID 115495414
3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-ol
CID 143164725
1-(5-ethyl-2-fluorophenyl)propan-2-one
CID 117278354

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate?
The IUPAC name of [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate (CID 157462717) is [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate.
What is the SMILES notation for [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate?
The canonical SMILES for [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate is CC(=O)Cc1ccc(F)c([C@](C)(CC(=O)COC(C)=O)N=C=S)c1.
What is the InChIKey of [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate?
The InChIKey is CNRGOJYTOBRDAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-11(20)6-13-4-5-16(18)15(7-13)17(3,19-10-24)8-14(22)9-23-12(2)21/h4-5,7H,6,8-9H2,1-3H3/t17-/m0/s1.
What are the key properties of [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate?
[(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate has a molecular weight of 351.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-fluoro-5-(2-oxopropyl)phenyl]-4-isothiocyanato-2-oxopentyl] acetate is sourced from PubChem (CID 157462717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).