2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane

C11H19IS2 — CID 11131666

IUPAC2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane
SMILESC[C@H](/C=C/I)C[C@@H](C)C1SCCCS1
InChIInChI=1S/C11H19IS2/c1-9(4-5-12)8-10(2)11-13-6-3-7-14-11/h4-5,9-11H,3,6-8H2,1-2H3/b5-4+/t9-,10-/m1/s1
InChIKeyXGFBIRJJYUZFKK-NUNSBDKSSA-N
MW342.31 g/mol
LogP4.79
Rot. Bonds4

About 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane

2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane (PubChem CID 11131666) has the molecular formula C11H19IS2 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane
PubChem CID11131666
Molecular FormulaC11H19IS2
Molecular Weight342.31 g/mol
Exact Mass342.00
IUPAC Name2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane
SMILESC[C@H](/C=C/I)C[C@@H](C)C1SCCCS1
InChIInChI=1S/C11H19IS2/c1-9(4-5-12)8-10(2)11-13-6-3-7-14-11/h4-5,9-11H,3,6-8H2,1-2H3/b5-4+/t9-,10-/m1/s1
InChIKeyXGFBIRJJYUZFKK-NUNSBDKSSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane with MolForge

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Related Compounds

(3S)-3-(1,3-dithian-2-yl)butan-1-ol
CID 641992
(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine
CID 130731467
tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-dimethylsilane
CID 11185456
butyl 4-(1,3-dithian-2-yl)pentanoate
CID 101486580
4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
CID 577073
[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
CID 14290522
2-(2-methylbutyl)-1,3-dithiane
CID 19349487
bis(1,3-dithian-2-yl)methanol
CID 15195213
2-(2-methylsulfanylpropyl)-1,3-dithiane
CID 91806567
1-(1,3-dithiolan-2-yl)-3-methylbutan-1-ol
CID 15535047
2-nonadecan-9-yl-1,3-dithiane
CID 134218690
(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
CID 59040211

Frequently Asked Questions

What is the IUPAC name of 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane?
The IUPAC name of 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane (CID 11131666) is 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane?
The canonical SMILES for 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane is C[C@H](/C=C/I)C[C@@H](C)C1SCCCS1.
What is the InChIKey of 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane?
The InChIKey is XGFBIRJJYUZFKK-NUNSBDKSSA-N. The full InChI is InChI=1S/C11H19IS2/c1-9(4-5-12)8-10(2)11-13-6-3-7-14-11/h4-5,9-11H,3,6-8H2,1-2H3/b5-4+/t9-,10-/m1/s1.
What are the key properties of 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane?
2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane has a molecular weight of 342.31 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2R,4S)-6-iodo-4-methylhex-5-en-2-yl]-1,3-dithiane is sourced from PubChem (CID 11131666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).