2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid

C9H17F2NO2S — CID 143236214

IUPAC2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid
SMILESC/C=C/CC(C)NCC(F)(F)CS(=O)O
InChIInChI=1S/C9H17F2NO2S/c1-3-4-5-8(2)12-6-9(10,11)7-15(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyYMLXCXHVPFWAJK-ONEGZZNKSA-N
MW241.30 g/mol
LogP1.79
Rot. Bonds7

About 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid

2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid (PubChem CID 143236214) has the molecular formula C9H17F2NO2S and a molecular weight of 241.30 g/mol. Its IUPAC name is 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid
PubChem CID143236214
Molecular FormulaC9H17F2NO2S
Molecular Weight241.30 g/mol
Exact Mass241.09
IUPAC Name2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid
SMILESC/C=C/CC(C)NCC(F)(F)CS(=O)O
InChIInChI=1S/C9H17F2NO2S/c1-3-4-5-8(2)12-6-9(10,11)7-15(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyYMLXCXHVPFWAJK-ONEGZZNKSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane
CID 143236213
3-(Cyclohept-4-en-1-ylamino)-2-fluoropropane-1-sulfinic acid
CID 143236352
3,3,3-trifluoro-N,N-dimethyl-2-(pent-4-en-2-ylamino)propane-1-sulfonamide
CID 112740829
(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid
CID 126637282

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid?
The IUPAC name of 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid (CID 143236214) is 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid.
What is the SMILES notation for 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid?
The canonical SMILES for 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid is C/C=C/CC(C)NCC(F)(F)CS(=O)O.
What is the InChIKey of 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid?
The InChIKey is YMLXCXHVPFWAJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17F2NO2S/c1-3-4-5-8(2)12-6-9(10,11)7-15(13)14/h3-4,8,12H,5-7H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid?
2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid has a molecular weight of 241.30 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 143236214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).