(3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane

C54H83BrF10N4O11S10 — CID 158661073

IUPAC(3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane
SMILESCC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1cccc(F)c1.CC(C)(C)[S@](=O)N[C@@H](c1cccc(F)c1)C(F)(F)C(=O)O.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(F)c1.O=Cc1cccc(F)c1.S.S.S.S.S.S
InChIInChI=1S/C15H20F3NO3S.C13H16F3NO3S.C11H14FNOS.C7H5FO.C4H5BrF2O2.C4H11NOS.6H2S/c1-5-22-13(20)15(17,18)12(19-23(21)14(2,3)4)10-7-6-8-11(16)9-10;1-12(2,3)21(20)17-10(13(15,16)11(18)19)8-5-4-6-9(14)7-8;1-11(2,3)15(14)13-8-9-5-4-6-10(12)7-9;8-7-3-1-2-6(4-7)5-9;1-2-9-3(8)4(5,6)7;1-4(2,3)7(5)6;;;;;;/h6-9,12,19H,5H2,1-4H3;4-7,10,17H,1-3H3,(H,18,19);4-8H,1-3H3;1-5H;2H2,1H3;5H2,1-3H3;6*1H2/t12-,23-;10-,21-;15-;;;7-;;;;;;/m000..0....../s1
InChIKeyICTOETULZHTIGB-UOGQVDBNSA-N
MW1554.83 g/mol
LogP12.72
Rot. Bonds16

About (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane

(3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane (PubChem CID 158661073) has the molecular formula C54H83BrF10N4O11S10 and a molecular weight of 1554.83 g/mol. Its IUPAC name is (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane.

Molecular Properties

Compound Name(3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane
PubChem CID158661073
Molecular FormulaC54H83BrF10N4O11S10
Molecular Weight1554.83 g/mol
Exact Mass1552.23
IUPAC Name(3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane
SMILESCC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1cccc(F)c1.CC(C)(C)[S@](=O)N[C@@H](c1cccc(F)c1)C(F)(F)C(=O)O.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(F)c1.O=Cc1cccc(F)c1.S.S.S.S.S.S
InChIInChI=1S/C15H20F3NO3S.C13H16F3NO3S.C11H14FNOS.C7H5FO.C4H5BrF2O2.C4H11NOS.6H2S/c1-5-22-13(20)15(17,18)12(19-23(21)14(2,3)4)10-7-6-8-11(16)9-10;1-12(2,3)21(20)17-10(13(15,16)11(18)19)8-5-4-6-9(14)7-8;1-11(2,3)15(14)13-8-9-5-4-6-10(12)7-9;8-7-3-1-2-6(4-7)5-9;1-2-9-3(8)4(5,6)7;1-4(2,3)7(5)6;;;;;;/h6-9,12,19H,5H2,1-4H3;4-7,10,17H,1-3H3,(H,18,19);4-8H,1-3H3;1-5H;2H2,1H3;5H2,1-3H3;6*1H2/t12-,23-;10-,21-;15-;;;7-;;;;;;/m000..0....../s1
InChIKeyICTOETULZHTIGB-UOGQVDBNSA-N
XLogP12.72
TPSA237.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001554.83
LogP ≤ 512.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 157062052
ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
CID 151343922
chloromethane;ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-phenylmethoxyphenyl)propanoate;(R)-N-[(3-fluoro-4-phenylmethoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 159788654
magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide
CID 157233975
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 139428074
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid
CID 101158109
[1-(3-fluorophenyl)-2,2-dimethyl-3-oxopropyl]carbamic acid
CID 130385199

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane?
The IUPAC name of (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane (CID 158661073) is (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane.
What is the SMILES notation for (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane?
The canonical SMILES for (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane is CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1cccc(F)c1.CC(C)(C)[S@](=O)N[C@@H](c1cccc(F)c1)C(F)(F)C(=O)O.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)[C@@H](N[S@@](=O)C(C)(C)C)c1cccc(F)c1.O=Cc1cccc(F)c1.S.S.S.S.S.S.
What is the InChIKey of (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane?
The InChIKey is ICTOETULZHTIGB-UOGQVDBNSA-N. The full InChI is InChI=1S/C15H20F3NO3S.C13H16F3NO3S.C11H14FNOS.C7H5FO.C4H5BrF2O2.C4H11NOS.6H2S/c1-5-22-13(20)15(17,18)12(19-23(21)14(2,3)4)10-7-6-8-11(16)9-10;1-12(2,3)21(20)17-10(13(15,16)11(18)19)8-5-4-6-9(14)7-8;1-11(2,3)15(14)13-8-9-5-4-6-10(12)7-9;8-7-3-1-2-6(4-7)5-9;1-2-9-3(8)4(5,6)7;1-4(2,3)7(5)6;;;;;;/h6-9,12,19H,5H2,1-4H3;4-7,10,17H,1-3H3,(H,18,19);4-8H,1-3H3;1-5H;2H2,1H3;5H2,1-3H3;6*1H2/t12-,23-;10-,21-;15-;;;7-;;;;;;/m000..0....../s1.
What are the key properties of (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane?
(3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane has a molecular weight of 1554.83 g/mol, XLogP of 12.72, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane is sourced from PubChem (CID 158661073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).