(3S)-4-iodo-3-methylbut-1-ene

C5H9I — CID 14191666

IUPAC(3S)-4-iodo-3-methylbut-1-ene
SMILESC=C[C@H](C)CI
InChIInChI=1S/C5H9I/c1-3-5(2)4-6/h3,5H,1,4H2,2H3/t5-/m0/s1
InChIKeyHTXMRVNUZBYBAD-YFKPBYRVSA-N
MW196.03 g/mol
LogP2.24
Rot. Bonds2

About (3S)-4-iodo-3-methylbut-1-ene

(3S)-4-iodo-3-methylbut-1-ene (PubChem CID 14191666) has the molecular formula C5H9I and a molecular weight of 196.03 g/mol. Its IUPAC name is (3S)-4-iodo-3-methylbut-1-ene.

Molecular Properties

Compound Name(3S)-4-iodo-3-methylbut-1-ene
PubChem CID14191666
Molecular FormulaC5H9I
Molecular Weight196.03 g/mol
Exact Mass195.97
IUPAC Name(3S)-4-iodo-3-methylbut-1-ene
SMILESC=C[C@H](C)CI
InChIInChI=1S/C5H9I/c1-3-5(2)4-6/h3,5H,1,4H2,2H3/t5-/m0/s1
InChIKeyHTXMRVNUZBYBAD-YFKPBYRVSA-N
XLogP2.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.03
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (3S)-4-iodo-3-methylbut-1-ene?
The IUPAC name of (3S)-4-iodo-3-methylbut-1-ene (CID 14191666) is (3S)-4-iodo-3-methylbut-1-ene.
What is the SMILES notation for (3S)-4-iodo-3-methylbut-1-ene?
The canonical SMILES for (3S)-4-iodo-3-methylbut-1-ene is C=C[C@H](C)CI.
What is the InChIKey of (3S)-4-iodo-3-methylbut-1-ene?
The InChIKey is HTXMRVNUZBYBAD-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9I/c1-3-5(2)4-6/h3,5H,1,4H2,2H3/t5-/m0/s1.
What are the key properties of (3S)-4-iodo-3-methylbut-1-ene?
(3S)-4-iodo-3-methylbut-1-ene has a molecular weight of 196.03 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-iodo-3-methylbut-1-ene is sourced from PubChem (CID 14191666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).