2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide

C15H20FNO2S — CID 175537110

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1C(C=S=O)C(N)=O
InChIInChI=1S/C15H20FNO2S/c1-8(2)11-5-10(16)6-12(9(3)4)14(11)13(7-20-19)15(17)18/h5-9,13H,1-4H3,(H2,17,18)
InChIKeyBSMCAXFYYSQTNC-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.66
Rot. Bonds5

About 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide (PubChem CID 175537110) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide
PubChem CID175537110
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1C(C=S=O)C(N)=O
InChIInChI=1S/C15H20FNO2S/c1-8(2)11-5-10(16)6-12(9(3)4)14(11)13(7-20-19)15(17)18/h5-9,13H,1-4H3,(H2,17,18)
InChIKeyBSMCAXFYYSQTNC-UHFFFAOYSA-N
XLogP2.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-4-(2-methylpropyl)phenyl]-N-methylsulfonylacetamide
CID 10356476
(2R)-N-ethylsulfonyl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11770961
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2,2,2-trifluoroethylsulfonyl)propanamide
CID 44398629
4-(2-fluorophenyl)-2-methyl-N-methylsulfonylbutanamide
CID 71988387
3-phenyl-N-propan-2-ylsulfonylpentanamide
CID 72023316
4,4,4-trifluoro-3-phenyl-N-propan-2-ylsulfonylbutanamide
CID 72023575
N-(cyclopropylmethylsulfonyl)-4-(2-fluorophenyl)-2-methylbutanamide
CID 72115181
2-(2,4,6-Trimethylphenyl)propanamide
CID 458357
(2S)-N-[(R)-tert-butylsulfinyl]-2-fluoro-2-phenylacetamide
CID 168329396
2-(2,4-difluorophenyl)-N-(2,2-dimethylpropylsulfonyl)propanamide
CID 71869410
2-(2-fluorophenyl)-N-propylsulfonylacetamide
CID 72005951
N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 75375053

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide (CID 175537110) is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide is CC(C)c1cc(F)cc(C(C)C)c1C(C=S=O)C(N)=O.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide?
The InChIKey is BSMCAXFYYSQTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-8(2)11-5-10(16)6-12(9(3)4)14(11)13(7-20-19)15(17)18/h5-9,13H,1-4H3,(H2,17,18).
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide?
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide has a molecular weight of 297.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-sulfinylpropanamide is sourced from PubChem (CID 175537110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).