4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate

C13H25IO2S — CID 146262461

IUPAC4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)OC(=O)C(C)CC(C)(C)SI
InChIInChI=1S/C13H25IO2S/c1-9(2)7-11(4)16-12(15)10(3)8-13(5,6)17-14/h9-11H,7-8H2,1-6H3
InChIKeySSSUHJYSIZAOJL-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.85
Rot. Bonds7

About 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate

4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate (PubChem CID 146262461) has the molecular formula C13H25IO2S and a molecular weight of 372.31 g/mol. Its IUPAC name is 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate
PubChem CID146262461
Molecular FormulaC13H25IO2S
Molecular Weight372.31 g/mol
Exact Mass372.06
IUPAC Name4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)OC(=O)C(C)CC(C)(C)SI
InChIInChI=1S/C13H25IO2S/c1-9(2)7-11(4)16-12(15)10(3)8-13(5,6)17-14/h9-11H,7-8H2,1-6H3
InChIKeySSSUHJYSIZAOJL-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentan-2-yl 2,4,4-trimethylpentanoate
CID 123586780
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
4-methylpentan-2-yloxymethanethioic S-acid
CID 56984690
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65220441
(2S)-2-amino-4-methylpentanoyl iodide
CID 126568368
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
CID 174452396
4-methylpentan-2-yl 3,3-dimethyl-5-[2-(trioxidanylsulfanyl)acetyl]oxyhexanoate
CID 20812935
[(3R)-3-[(2S)-2-amino-4-methylpentanoyl]oxybutyl] (2S)-2-amino-4-methylpentanoate
CID 139407331
[(2S)-4-methylpentan-2-yl] 2-bromoacetate
CID 56607260
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate?
The IUPAC name of 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate (CID 146262461) is 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate.
What is the SMILES notation for 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate?
The canonical SMILES for 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate is CC(C)CC(C)OC(=O)C(C)CC(C)(C)SI.
What is the InChIKey of 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate?
The InChIKey is SSSUHJYSIZAOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO2S/c1-9(2)7-11(4)16-12(15)10(3)8-13(5,6)17-14/h9-11H,7-8H2,1-6H3.
What are the key properties of 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate?
4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate has a molecular weight of 372.31 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 4-iodosulfanyl-2,4-dimethylpentanoate is sourced from PubChem (CID 146262461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).