methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate

C10H17NO2S — CID 65256335

IUPACmethyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
SMILESCOC(=O)CCSCCC(C)(C)C#N
InChIInChI=1S/C10H17NO2S/c1-10(2,8-11)5-7-14-6-4-9(12)13-3/h4-7H2,1-3H3
InChIKeyGDMYFAPJZZMMCK-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.22
Rot. Bonds6

About methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate

methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate (PubChem CID 65256335) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
PubChem CID65256335
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Namemethyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
SMILESCOC(=O)CCSCCC(C)(C)C#N
InChIInChI=1S/C10H17NO2S/c1-10(2,8-11)5-7-14-6-4-9(12)13-3/h4-7H2,1-3H3
InChIKeyGDMYFAPJZZMMCK-UHFFFAOYSA-N
XLogP2.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.22
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-[(4-cyano-4-methylpentyl)-ethylamino]propanoate
CID 65254927
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
CID 106710677
2,2,6,6-tetramethyl-5-oxooctanenitrile
CID 137482752
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 65253659
6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712657
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 3-(2-isocyanoethylsulfanyl)propanoate
CID 100961877
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate (CID 65256335) is methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate is COC(=O)CCSCCC(C)(C)C#N.
What is the InChIKey of methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate?
The InChIKey is GDMYFAPJZZMMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-10(2,8-11)5-7-14-6-4-9(12)13-3/h4-7H2,1-3H3.
What are the key properties of methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate?
methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate has a molecular weight of 215.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate is sourced from PubChem (CID 65256335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).