S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate

C11H9IOS — CID 11758882

IUPACS-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate
SMILESO=C(/C=C/C=C/I)Sc1ccccc1
InChIInChI=1S/C11H9IOS/c12-9-5-4-8-11(13)14-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+
InChIKeyYJGBECKEVXIXEO-KBXRYBNXSA-N
MW316.16 g/mol
LogP3.81
Rot. Bonds3

About S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate

S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate (PubChem CID 11758882) has the molecular formula C11H9IOS and a molecular weight of 316.16 g/mol. Its IUPAC name is S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate.

Molecular Properties

Compound NameS-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate
PubChem CID11758882
Molecular FormulaC11H9IOS
Molecular Weight316.16 g/mol
Exact Mass315.94
IUPAC NameS-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate
SMILESO=C(/C=C/C=C/I)Sc1ccccc1
InChIInChI=1S/C11H9IOS/c12-9-5-4-8-11(13)14-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+
InChIKeyYJGBECKEVXIXEO-KBXRYBNXSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl prop-2-enethioate
CID 10940854
S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate
CID 140676617
S-phenyl 2-iodoethanethioate
CID 71368123
S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
CID 10039042
S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate
CID 14224800
S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
CID 87476824
(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
CID 15721222
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
CID 100922757
4-oxo-3-phenylsulfanylpent-2-enoic acid
CID 152768255
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate?
The IUPAC name of S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate (CID 11758882) is S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate.
What is the SMILES notation for S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate?
The canonical SMILES for S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate is O=C(/C=C/C=C/I)Sc1ccccc1.
What is the InChIKey of S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate?
The InChIKey is YJGBECKEVXIXEO-KBXRYBNXSA-N. The full InChI is InChI=1S/C11H9IOS/c12-9-5-4-8-11(13)14-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+.
What are the key properties of S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate?
S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate has a molecular weight of 316.16 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate is sourced from PubChem (CID 11758882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).