(NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide

C16H21F2NOS — CID 89158770

IUPAC(NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide
SMILESC=CCC[C@H](/C=N/[S@](=O)C(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C16H21F2NOS/c1-5-6-8-12(11-19-21(20)16(2,3)4)13-9-7-10-14(17)15(13)18/h5,7,9-12H,1,6,8H2,2-4H3/b19-11+/t12-,21-/m1/s1
InChIKeyTZHIBZYWJWHCPY-KAYPFKLKSA-N
MW313.41 g/mol
LogP4.55
Rot. Bonds6

About (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide (PubChem CID 89158770) has the molecular formula C16H21F2NOS and a molecular weight of 313.41 g/mol. Its IUPAC name is (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide
PubChem CID89158770
Molecular FormulaC16H21F2NOS
Molecular Weight313.41 g/mol
Exact Mass313.13
IUPAC Name(NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide
SMILESC=CCC[C@H](/C=N/[S@](=O)C(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C16H21F2NOS/c1-5-6-8-12(11-19-21(20)16(2,3)4)13-9-7-10-14(17)15(13)18/h5,7,9-12H,1,6,8H2,2-4H3/b19-11+/t12-,21-/m1/s1
InChIKeyTZHIBZYWJWHCPY-KAYPFKLKSA-N
XLogP4.55
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide (CID 89158770) is (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide is C=CCC[C@H](/C=N/[S@](=O)C(C)(C)C)c1cccc(F)c1F.
What is the InChIKey of (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is TZHIBZYWJWHCPY-KAYPFKLKSA-N. The full InChI is InChI=1S/C16H21F2NOS/c1-5-6-8-12(11-19-21(20)16(2,3)4)13-9-7-10-14(17)15(13)18/h5,7,9-12H,1,6,8H2,2-4H3/b19-11+/t12-,21-/m1/s1.
What are the key properties of (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 313.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 89158770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).