(S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide

C13H17F2NOS — CID 90375212

IUPAC(S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@H](N[S@@](=O)C(C)(C)C)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NOS/c1-5-11(16-18(17)13(2,3)4)12-9(14)7-6-8-10(12)15/h5-8,11,16H,1H2,2-4H3/t11-,18-/m0/s1
InChIKeyNOZRRDOKMGNOGN-VOJFVSQTSA-N
MW273.35 g/mol
LogP3.24
Rot. Bonds4

About (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 90375212) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide
PubChem CID90375212
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name(S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@H](N[S@@](=O)C(C)(C)C)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NOS/c1-5-11(16-18(17)13(2,3)4)12-9(14)7-6-8-10(12)15/h5-8,11,16H,1H2,2-4H3/t11-,18-/m0/s1
InChIKeyNOZRRDOKMGNOGN-VOJFVSQTSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 134585706
N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]-2-methylpropane-2-sulfinamide
CID 118045945
(R)-N-[(1R)-1-fluoro-1-phenylbut-3-en-2-yl]-2-methylpropane-2-sulfinamide
CID 67270473
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552
(R)-N-[(1R)-1-(2-fluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 99646735
1-(2-bromo-6-fluorophenyl)-N-methylprop-2-en-1-amine
CID 114886934
(R)-2-methyl-N-[(3R,4S)-2-methyl-4-phenylhex-5-en-3-yl]propane-2-sulfinamide
CID 134968659
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
(S)-2-methyl-N-[(1S)-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-enyl]propane-2-sulfinamide
CID 121287997
N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 102333980
N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126733747

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide (CID 90375212) is (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide is C=C[C@H](N[S@@](=O)C(C)(C)C)c1c(F)cccc1F.
What is the InChIKey of (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is NOZRRDOKMGNOGN-VOJFVSQTSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-5-11(16-18(17)13(2,3)4)12-9(14)7-6-8-10(12)15/h5-8,11,16H,1H2,2-4H3/t11-,18-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 273.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90375212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).