methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate

C11H19NO3S — CID 66116038

IUPACmethyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)CCC(C)(C)C#N
InChIInChI=1S/C11H19NO3S/c1-9(10(13)15-4)7-16(14)6-5-11(2,3)8-12/h9H,5-7H2,1-4H3
InChIKeyBUTNGKXBDRVJFW-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.48
Rot. Bonds6

About methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate

methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate (PubChem CID 66116038) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
PubChem CID66116038
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namemethyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)CCC(C)(C)C#N
InChIInChI=1S/C11H19NO3S/c1-9(10(13)15-4)7-16(14)6-5-11(2,3)8-12/h9H,5-7H2,1-4H3
InChIKeyBUTNGKXBDRVJFW-UHFFFAOYSA-N
XLogP1.48
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate?
The IUPAC name of methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate (CID 66116038) is methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate is COC(=O)C(C)CS(=O)CCC(C)(C)C#N.
What is the InChIKey of methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate?
The InChIKey is BUTNGKXBDRVJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-9(10(13)15-4)7-16(14)6-5-11(2,3)8-12/h9H,5-7H2,1-4H3.
What are the key properties of methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate?
methyl 3-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoate has a molecular weight of 245.34 g/mol, XLogP of 1.48, 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)sulfinyl-2-methylpropanoate is sourced from PubChem (CID 66116038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).