(4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol

C9H13F2NS — CID 142910752

IUPAC(4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol
SMILESC=C/C=C(\C=N\C)C(F)(F)CCS
InChIInChI=1S/C9H13F2NS/c1-3-4-8(7-12-2)9(10,11)5-6-13/h3-4,7,13H,1,5-6H2,2H3/b8-4+,12-7+
InChIKeyIMHIYNSJOAJRSW-YLCPTLHCSA-N
MW205.27 g/mol
LogP2.75
Rot. Bonds5

About (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol

(4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol (PubChem CID 142910752) has the molecular formula C9H13F2NS and a molecular weight of 205.27 g/mol. Its IUPAC name is (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol.

Molecular Properties

Compound Name(4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol
PubChem CID142910752
Molecular FormulaC9H13F2NS
Molecular Weight205.27 g/mol
Exact Mass205.07
IUPAC Name(4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol
SMILESC=C/C=C(\C=N\C)C(F)(F)CCS
InChIInChI=1S/C9H13F2NS/c1-3-4-8(7-12-2)9(10,11)5-6-13/h3-4,7,13H,1,5-6H2,2H3/b8-4+,12-7+
InChIKeyIMHIYNSJOAJRSW-YLCPTLHCSA-N
XLogP2.75
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-2-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pent-2-enylidene]amino]ethanethial
CID 123528785

Frequently Asked Questions

What is the IUPAC name of (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol?
The IUPAC name of (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol (CID 142910752) is (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol.
What is the SMILES notation for (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol?
The canonical SMILES for (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol is C=C/C=C(\C=N\C)C(F)(F)CCS.
What is the InChIKey of (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol?
The InChIKey is IMHIYNSJOAJRSW-YLCPTLHCSA-N. The full InChI is InChI=1S/C9H13F2NS/c1-3-4-8(7-12-2)9(10,11)5-6-13/h3-4,7,13H,1,5-6H2,2H3/b8-4+,12-7+.
What are the key properties of (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol?
(4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol has a molecular weight of 205.27 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,3-difluoro-4-(methyliminomethyl)hepta-4,6-diene-1-thiol is sourced from PubChem (CID 142910752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).