(3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide

C18H32F3NOS — CID 143346340

IUPAC(3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide
SMILESCC.CCCC1=CC/C(C)=C(/C)C/C=C\1.CCNS(=O)C(F)(F)F
InChIInChI=1S/C13H20.C3H6F3NOS.C2H6/c1-4-6-13-8-5-7-11(2)12(3)9-10-13;1-2-7-9(8)3(4,5)6;1-2/h5,8,10H,4,6-7,9H2,1-3H3;7H,2H2,1H3;1-2H3/b8-5-,12-11-,13-10?;;
InChIKeyFVONUWHTPRHIDL-JYSLVTJWSA-N
MW367.52 g/mol
LogP6.20
Rot. Bonds4

About (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide

(3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide (PubChem CID 143346340) has the molecular formula C18H32F3NOS and a molecular weight of 367.52 g/mol. Its IUPAC name is (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide.

Molecular Properties

Compound Name(3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide
PubChem CID143346340
Molecular FormulaC18H32F3NOS
Molecular Weight367.52 g/mol
Exact Mass367.22
IUPAC Name(3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide
SMILESCC.CCCC1=CC/C(C)=C(/C)C/C=C\1.CCNS(=O)C(F)(F)F
InChIInChI=1S/C13H20.C3H6F3NOS.C2H6/c1-4-6-13-8-5-7-11(2)12(3)9-10-13;1-2-7-9(8)3(4,5)6;1-2/h5,8,10H,4,6-7,9H2,1-3H3;7H,2H2,1H3;1-2H3/b8-5-,12-11-,13-10?;;
InChIKeyFVONUWHTPRHIDL-JYSLVTJWSA-N
XLogP6.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide with MolForge

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Related Compounds

N-[(1,5-dimethylcycloocta-2,4,7-trien-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 148603549
1,1,1-trifluoro-N-[(6E,9Z)-7-methyl-8-methylideneundeca-1,3,6,9-tetraen-5-yl]methanesulfinamide
CID 143115978

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide?
The IUPAC name of (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide (CID 143346340) is (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide.
What is the SMILES notation for (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide?
The canonical SMILES for (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide is CC.CCCC1=CC/C(C)=C(/C)C/C=C\1.CCNS(=O)C(F)(F)F.
What is the InChIKey of (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide?
The InChIKey is FVONUWHTPRHIDL-JYSLVTJWSA-N. The full InChI is InChI=1S/C13H20.C3H6F3NOS.C2H6/c1-4-6-13-8-5-7-11(2)12(3)9-10-13;1-2-7-9(8)3(4,5)6;1-2/h5,8,10H,4,6-7,9H2,1-3H3;7H,2H2,1H3;1-2H3/b8-5-,12-11-,13-10?;;.
What are the key properties of (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide?
(3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide has a molecular weight of 367.52 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-6,7-dimethyl-2-propylcycloocta-1,3,6-triene;ethane;N-ethyl-1,1,1-trifluoromethanesulfinamide is sourced from PubChem (CID 143346340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).