(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane

C15H31F2NO2S — CID 143236213

IUPAC(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane
SMILESC/C=C/CC(C)NCC(F)(F)CS(=O)O.C/C=C\C.CC
InChIInChI=1S/C9H17F2NO2S.C4H8.C2H6/c1-3-4-5-8(2)12-6-9(10,11)7-15(13)14;1-3-4-2;1-2/h3-4,8,12H,5-7H2,1-2H3,(H,13,14);3-4H,1-2H3;1-2H3/b4-3+;4-3-;
InChIKeyYZEHCSDQUJCHBO-OHSCNOFNSA-N
MW327.48 g/mol
LogP4.40
Rot. Bonds7

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

(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane (PubChem CID 143236213) has the molecular formula C15H31F2NO2S and a molecular weight of 327.48 g/mol. Its IUPAC name is (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane.

Molecular Properties

Compound Name(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane
PubChem CID143236213
Molecular FormulaC15H31F2NO2S
Molecular Weight327.48 g/mol
Exact Mass327.20
IUPAC Name(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane
SMILESC/C=C/CC(C)NCC(F)(F)CS(=O)O.C/C=C\C.CC
InChIInChI=1S/C9H17F2NO2S.C4H8.C2H6/c1-3-4-5-8(2)12-6-9(10,11)7-15(13)14;1-3-4-2;1-2/h3-4,8,12H,5-7H2,1-2H3,(H,13,14);3-4H,1-2H3;1-2H3/b4-3+;4-3-;
InChIKeyYZEHCSDQUJCHBO-OHSCNOFNSA-N
XLogP4.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.40
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'}

Analyze (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane with MolForge

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Related Compounds

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
2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid
CID 143236214
(5Z)-8-(methylamino)octa-1,5-diene-4-sulfinic acid
CID 126637282

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane?
The IUPAC name of (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane (CID 143236213) is (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane.
What is the SMILES notation for (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane?
The canonical SMILES for (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane is C/C=C/CC(C)NCC(F)(F)CS(=O)O.C/C=C\C.CC.
What is the InChIKey of (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane?
The InChIKey is YZEHCSDQUJCHBO-OHSCNOFNSA-N. The full InChI is InChI=1S/C9H17F2NO2S.C4H8.C2H6/c1-3-4-5-8(2)12-6-9(10,11)7-15(13)14;1-3-4-2;1-2/h3-4,8,12H,5-7H2,1-2H3,(H,13,14);3-4H,1-2H3;1-2H3/b4-3+;4-3-;.
What are the key properties of (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane?
(Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane has a molecular weight of 327.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;2,2-difluoro-3-[[(E)-hex-4-en-2-yl]amino]propane-1-sulfinic acid;ethane is sourced from PubChem (CID 143236213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).