2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial

C10H14F3NS — CID 123149871

IUPAC2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial
SMILES[H]/N=C(\C=S)C(C)CC(=C(C)C)C(F)(F)F
InChIInChI=1S/C10H14F3NS/c1-6(2)8(10(11,12)13)4-7(3)9(14)5-15/h5,7,14H,4H2,1-3H3/b14-9+
InChIKeyPSQLDKDLKVRTGS-NTEUORMPSA-N
MW237.29 g/mol
LogP3.93
Rot. Bonds4

About 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial

2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial (PubChem CID 123149871) has the molecular formula C10H14F3NS and a molecular weight of 237.29 g/mol. Its IUPAC name is 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial.

Molecular Properties

Compound Name2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial
PubChem CID123149871
Molecular FormulaC10H14F3NS
Molecular Weight237.29 g/mol
Exact Mass237.08
IUPAC Name2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial
SMILES[H]/N=C(\C=S)C(C)CC(=C(C)C)C(F)(F)F
InChIInChI=1S/C10H14F3NS/c1-6(2)8(10(11,12)13)4-7(3)9(14)5-15/h5,7,14H,4H2,1-3H3/b14-9+
InChIKeyPSQLDKDLKVRTGS-NTEUORMPSA-N
XLogP3.93
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial?
The IUPAC name of 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial (CID 123149871) is 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial.
What is the SMILES notation for 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial?
The canonical SMILES for 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial is [H]/N=C(\C=S)C(C)CC(=C(C)C)C(F)(F)F.
What is the InChIKey of 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial?
The InChIKey is PSQLDKDLKVRTGS-NTEUORMPSA-N. The full InChI is InChI=1S/C10H14F3NS/c1-6(2)8(10(11,12)13)4-7(3)9(14)5-15/h5,7,14H,4H2,1-3H3/b14-9+.
What are the key properties of 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial?
2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial has a molecular weight of 237.29 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3,6-dimethyl-5-(trifluoromethyl)hept-5-enethial is sourced from PubChem (CID 123149871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).