methyl 2-(3-iodopropylsulfanyl)acetate

C6H11IO2S — CID 22999060

IUPACmethyl 2-(3-iodopropylsulfanyl)acetate
SMILESCOC(=O)CSCCCI
InChIInChI=1S/C6H11IO2S/c1-9-6(8)5-10-4-2-3-7/h2-5H2,1H3
InChIKeyRGASQHCFUNPEOJ-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.72
Rot. Bonds5

About methyl 2-(3-iodopropylsulfanyl)acetate

methyl 2-(3-iodopropylsulfanyl)acetate (PubChem CID 22999060) has the molecular formula C6H11IO2S and a molecular weight of 274.12 g/mol. Its IUPAC name is methyl 2-(3-iodopropylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-iodopropylsulfanyl)acetate
PubChem CID22999060
Molecular FormulaC6H11IO2S
Molecular Weight274.12 g/mol
Exact Mass273.95
IUPAC Namemethyl 2-(3-iodopropylsulfanyl)acetate
SMILESCOC(=O)CSCCCI
InChIInChI=1S/C6H11IO2S/c1-9-6(8)5-10-4-2-3-7/h2-5H2,1H3
InChIKeyRGASQHCFUNPEOJ-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hexylsulfanylacetate
CID 12820437
methyl 2-(9-bromononylsulfanyl)acetate
CID 118535145
methyl 2-(5-oxohexylsulfanyl)acetate
CID 43793928
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
methyl 10-iododecanoate
CID 11758755
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate
CID 82182340
methyl 2-(3-pyrrolidin-2-ylpropylsulfanyl)acetate
CID 62478907
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate
CID 119320170

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodopropylsulfanyl)acetate?
The IUPAC name of methyl 2-(3-iodopropylsulfanyl)acetate (CID 22999060) is methyl 2-(3-iodopropylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(3-iodopropylsulfanyl)acetate?
The canonical SMILES for methyl 2-(3-iodopropylsulfanyl)acetate is COC(=O)CSCCCI.
What is the InChIKey of methyl 2-(3-iodopropylsulfanyl)acetate?
The InChIKey is RGASQHCFUNPEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11IO2S/c1-9-6(8)5-10-4-2-3-7/h2-5H2,1H3.
What are the key properties of methyl 2-(3-iodopropylsulfanyl)acetate?
methyl 2-(3-iodopropylsulfanyl)acetate has a molecular weight of 274.12 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodopropylsulfanyl)acetate is sourced from PubChem (CID 22999060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).