(3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene

C12H13F2IS — CID 134364774

IUPAC(3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene
SMILESC=CCC(F)(F)Cc1c/c(=C(/C)I)c(=C)s1
InChIInChI=1S/C12H13F2IS/c1-4-5-12(13,14)7-10-6-11(8(2)15)9(3)16-10/h4,6H,1,3,5,7H2,2H3/b11-8+
InChIKeyFAKXSWDSFASUNU-DHZHZOJOSA-N
MW354.20 g/mol
LogP3.48
Rot. Bonds4

About (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene

(3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene (PubChem CID 134364774) has the molecular formula C12H13F2IS and a molecular weight of 354.20 g/mol. Its IUPAC name is (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene.

Molecular Properties

Compound Name(3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene
PubChem CID134364774
Molecular FormulaC12H13F2IS
Molecular Weight354.20 g/mol
Exact Mass353.98
IUPAC Name(3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene
SMILESC=CCC(F)(F)Cc1c/c(=C(/C)I)c(=C)s1
InChIInChI=1S/C12H13F2IS/c1-4-5-12(13,14)7-10-6-11(8(2)15)9(3)16-10/h4,6H,1,3,5,7H2,2H3/b11-8+
InChIKeyFAKXSWDSFASUNU-DHZHZOJOSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene?
The IUPAC name of (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene (CID 134364774) is (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene.
What is the SMILES notation for (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene?
The canonical SMILES for (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene is C=CCC(F)(F)Cc1c/c(=C(/C)I)c(=C)s1.
What is the InChIKey of (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene?
The InChIKey is FAKXSWDSFASUNU-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H13F2IS/c1-4-5-12(13,14)7-10-6-11(8(2)15)9(3)16-10/h4,6H,1,3,5,7H2,2H3/b11-8+.
What are the key properties of (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene?
(3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene has a molecular weight of 354.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2,2-difluoropent-4-enyl)-3-(1-iodoethylidene)-2-methylidenethiophene is sourced from PubChem (CID 134364774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).