methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate

C9H15NO3S — CID 66114462

IUPACmethyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)CCCC#N
InChIInChI=1S/C9H15NO3S/c1-8(9(11)13-2)7-14(12)6-4-3-5-10/h8H,3-4,6-7H2,1-2H3
InChIKeyHKGOIHKJBMMAGP-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.85
Rot. Bonds6

About methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate

methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate (PubChem CID 66114462) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
PubChem CID66114462
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namemethyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)CCCC#N
InChIInChI=1S/C9H15NO3S/c1-8(9(11)13-2)7-14(12)6-4-3-5-10/h8H,3-4,6-7H2,1-2H3
InChIKeyHKGOIHKJBMMAGP-UHFFFAOYSA-N
XLogP0.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-heptylsulfinyl-2-methylpropanoate
CID 66112900
methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
CID 66116038
4-(2-aminopropylsulfinyl)butanenitrile
CID 81189772
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
4-(3-amino-2-methylpropyl)sulfinylbutanenitrile
CID 81201564
methyl 4-(4-cyanobutylamino)-2-methylpentanoate
CID 104646277
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate
CID 66114904
methyl 3-[2-(4-methoxyphenoxy)ethylsulfinyl]-2-methylpropanoate
CID 66113128
methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
CID 139906504
methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
CID 107119223
methyl 2-acetamido-4-cyanobutanoate
CID 88774072

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate (CID 66114462) is methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate is COC(=O)C(C)CS(=O)CCCC#N.
What is the InChIKey of methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate?
The InChIKey is HKGOIHKJBMMAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-8(9(11)13-2)7-14(12)6-4-3-5-10/h8H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate?
methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate has a molecular weight of 217.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanopropylsulfinyl)-2-methylpropanoate is sourced from PubChem (CID 66114462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).