methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate

C16H27NO2S — CID 43617795

IUPACmethyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate
SMILESCCC(C)(C)C1CCC(C#N)C(SCCC(=O)OC)C1
InChIInChI=1S/C16H27NO2S/c1-5-16(2,3)13-7-6-12(11-17)14(10-13)20-9-8-15(18)19-4/h12-14H,5-10H2,1-4H3
InChIKeyVDZMAAWDHQWUKF-UHFFFAOYSA-N
MW297.46 g/mol
LogP4.03
Rot. Bonds6

About methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate

methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate (PubChem CID 43617795) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate
PubChem CID43617795
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Namemethyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate
SMILESCCC(C)(C)C1CCC(C#N)C(SCCC(=O)OC)C1
InChIInChI=1S/C16H27NO2S/c1-5-16(2,3)13-7-6-12(11-17)14(10-13)20-9-8-15(18)19-4/h12-14H,5-10H2,1-4H3
InChIKeyVDZMAAWDHQWUKF-UHFFFAOYSA-N
XLogP4.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate (CID 43617795) is methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate is CCC(C)(C)C1CCC(C#N)C(SCCC(=O)OC)C1.
What is the InChIKey of methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate?
The InChIKey is VDZMAAWDHQWUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-16(2,3)13-7-6-12(11-17)14(10-13)20-9-8-15(18)19-4/h12-14H,5-10H2,1-4H3.
What are the key properties of methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate?
methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate has a molecular weight of 297.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate is sourced from PubChem (CID 43617795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).