(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide

C13H16FNO3S — CID 51981147

IUPAC(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C13H16FNO3S/c1-9(11-4-2-3-5-12(11)14)15-13(16)10-6-7-19(17,18)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyGSSHNPQVUNUVJI-VHSXEESVSA-N
MW285.34 g/mol
LogP1.44
Rot. Bonds3

About (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 51981147) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID51981147
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C13H16FNO3S/c1-9(11-4-2-3-5-12(11)14)15-13(16)10-6-7-19(17,18)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyGSSHNPQVUNUVJI-VHSXEESVSA-N
XLogP1.44
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Fluorophenyl)-1,3-thiazolan-4-one
CID 2732088
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3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid
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N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-fluorobenzyl)-3-methylbutanamide
CID 2986788
5-Oxo-tetrahydro-thiophene-3-carboxylic acid cyclohexylcarbamoylmethyl-(4-fluoro-benzyl)-amide
CID 3219503
1-(ethylsulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide
CID 3237090
2-(benzylsulfonyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 3269509
N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 2942276
2-(benzenesulfonyl)-N-(1-phenylethyl)acetamide
CID 2991833
2-[(4-methylphenyl)sulfonyl]-N-(1-phenylethyl)acetamide
CID 2996195
N-(1,1-dioxothiolan-3-yl)-3-phenylpropanamide
CID 3354646
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)pentanamide
CID 4244101

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 51981147) is (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide is C[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccccc1F.
What is the InChIKey of (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is GSSHNPQVUNUVJI-VHSXEESVSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9(11-4-2-3-5-12(11)14)15-13(16)10-6-7-19(17,18)8-10/h2-5,9-10H,6-8H2,1H3,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 51981147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).