(2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol

C17H24FNS2 — CID 144731340

IUPAC(2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol
SMILESC=C/C(CS)=C(SC)/C(=C/C(N)C1=C(F)C=CCC1)CC
InChIInChI=1S/C17H24FNS2/c1-4-12(17(21-3)13(5-2)11-20)10-16(19)14-8-6-7-9-15(14)18/h5,7,9-10,16,20H,2,4,6,8,11,19H2,1,3H3/b12-10+,17-13+
InChIKeySUMBZORQLBSPOT-QIYIKKHUSA-N
MW325.52 g/mol
LogP4.96
Rot. Bonds7

About (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol

(2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol (PubChem CID 144731340) has the molecular formula C17H24FNS2 and a molecular weight of 325.52 g/mol. Its IUPAC name is (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name(2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol
PubChem CID144731340
Molecular FormulaC17H24FNS2
Molecular Weight325.52 g/mol
Exact Mass325.13
IUPAC Name(2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol
SMILESC=C/C(CS)=C(SC)/C(=C/C(N)C1=C(F)C=CCC1)CC
InChIInChI=1S/C17H24FNS2/c1-4-12(17(21-3)13(5-2)11-20)10-16(19)14-8-6-7-9-15(14)18/h5,7,9-10,16,20H,2,4,6,8,11,19H2,1,3H3/b12-10+,17-13+
InChIKeySUMBZORQLBSPOT-QIYIKKHUSA-N
XLogP4.96
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol?
The IUPAC name of (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol (CID 144731340) is (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol.
What is the SMILES notation for (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol?
The canonical SMILES for (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol is C=C/C(CS)=C(SC)/C(=C/C(N)C1=C(F)C=CCC1)CC.
What is the InChIKey of (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol?
The InChIKey is SUMBZORQLBSPOT-QIYIKKHUSA-N. The full InChI is InChI=1S/C17H24FNS2/c1-4-12(17(21-3)13(5-2)11-20)10-16(19)14-8-6-7-9-15(14)18/h5,7,9-10,16,20H,2,4,6,8,11,19H2,1,3H3/b12-10+,17-13+.
What are the key properties of (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol?
(2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol has a molecular weight of 325.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-amino-2-ethenyl-4-ethyl-6-(2-fluorocyclohexa-1,3-dien-1-yl)-3-methylsulfanylhexa-2,4-diene-1-thiol is sourced from PubChem (CID 144731340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).