6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine

C14H23NO2S — CID 90768156

IUPAC6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine
SMILESC=CC(=CC(C=CCN)=CC)S(=O)(=O)CCCC
InChIInChI=1S/C14H23NO2S/c1-4-7-11-18(16,17)14(6-3)12-13(5-2)9-8-10-15/h5-6,8-9,12H,3-4,7,10-11,15H2,1-2H3
InChIKeyCNYNWAYVIAEBCC-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.73
Rot. Bonds8

About 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine

6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine (PubChem CID 90768156) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine.

Molecular Properties

Compound Name6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine
PubChem CID90768156
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine
SMILESC=CC(=CC(C=CCN)=CC)S(=O)(=O)CCCC
InChIInChI=1S/C14H23NO2S/c1-4-7-11-18(16,17)14(6-3)12-13(5-2)9-8-10-15/h5-6,8-9,12H,3-4,7,10-11,15H2,1-2H3
InChIKeyCNYNWAYVIAEBCC-UHFFFAOYSA-N
XLogP2.73
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine
CID 123314763
3-(4-Methylpent-3-enylsulfinyl)propan-1-amine
CID 58684375
2-[(E)-pent-3-enyl]sulfonylethanamine
CID 58684437
2-(4-Methylpent-3-enylsulfonyl)ethanamine
CID 58684442
3-(4-Methylpent-3-enylsulfonyl)propan-1-amine
CID 58684766
3-[(E)-pent-3-enyl]sulfonylpropan-1-amine
CID 58684847
2-(4-Methylpent-3-enylsulfinyl)ethanamine
CID 58685133
(4-Methylsulfonylcyclohexa-1,5-dien-1-yl)methanamine
CID 67989460
4-methyl-N-propylcyclohexa-2,4-diene-1-sulfonamide
CID 68052803
6,6-Bis(1-ethylsulfonylethenyl)-4-methylcyclohexa-2,4-dien-1-amine
CID 68130460
2-Pent-3-enylsulfonylethanamine
CID 72391102
3-Pent-3-enylsulfonylpropan-1-amine
CID 72391309

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine?
The IUPAC name of 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine (CID 90768156) is 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine.
What is the SMILES notation for 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine?
The canonical SMILES for 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine is C=CC(=CC(C=CCN)=CC)S(=O)(=O)CCCC.
What is the InChIKey of 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine?
The InChIKey is CNYNWAYVIAEBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-7-11-18(16,17)14(6-3)12-13(5-2)9-8-10-15/h5-6,8-9,12H,3-4,7,10-11,15H2,1-2H3.
What are the key properties of 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine?
6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfonyl-4-ethylideneocta-2,5,7-trien-1-amine is sourced from PubChem (CID 90768156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).