(2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene

C8H13IS — CID 88977888

IUPAC(2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene
SMILESC/C=C/C=C\C(C)SCI
InChIInChI=1S/C8H13IS/c1-3-4-5-6-8(2)10-7-9/h3-6,8H,7H2,1-2H3/b4-3+,6-5-
InChIKeyIDZVHCVCBCIIHH-ICWBMWKASA-N
MW268.16 g/mol
LogP3.63
Rot. Bonds4

About (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene

(2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene (PubChem CID 88977888) has the molecular formula C8H13IS and a molecular weight of 268.16 g/mol. Its IUPAC name is (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene
PubChem CID88977888
Molecular FormulaC8H13IS
Molecular Weight268.16 g/mol
Exact Mass267.98
IUPAC Name(2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene
SMILESC/C=C/C=C\C(C)SCI
InChIInChI=1S/C8H13IS/c1-3-4-5-6-8(2)10-7-9/h3-6,8H,7H2,1-2H3/b4-3+,6-5-
InChIKeyIDZVHCVCBCIIHH-ICWBMWKASA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene?
The IUPAC name of (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene (CID 88977888) is (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene?
The canonical SMILES for (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene is C/C=C/C=C\C(C)SCI.
What is the InChIKey of (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene?
The InChIKey is IDZVHCVCBCIIHH-ICWBMWKASA-N. The full InChI is InChI=1S/C8H13IS/c1-3-4-5-6-8(2)10-7-9/h3-6,8H,7H2,1-2H3/b4-3+,6-5-.
What are the key properties of (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene?
(2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene has a molecular weight of 268.16 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-(iodomethylsulfanyl)hepta-2,4-diene is sourced from PubChem (CID 88977888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).