methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate

C12H19NO2S — CID 43617791

IUPACmethyl 3-(2-cyanocycloheptyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CCCCCC1C#N
InChIInChI=1S/C12H19NO2S/c1-15-12(14)7-8-16-11-6-4-2-3-5-10(11)9-13/h10-11H,2-8H2,1H3
InChIKeyCYICEPYRHWIMIT-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.76
Rot. Bonds4

About methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate

methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate (PubChem CID 43617791) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanocycloheptyl)sulfanylpropanoate
PubChem CID43617791
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 3-(2-cyanocycloheptyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CCCCCC1C#N
InChIInChI=1S/C12H19NO2S/c1-15-12(14)7-8-16-11-6-4-2-3-5-10(11)9-13/h10-11H,2-8H2,1H3
InChIKeyCYICEPYRHWIMIT-UHFFFAOYSA-N
XLogP2.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate (CID 43617791) is methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate is COC(=O)CCSC1CCCCCC1C#N.
What is the InChIKey of methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate?
The InChIKey is CYICEPYRHWIMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-15-12(14)7-8-16-11-6-4-2-3-5-10(11)9-13/h10-11H,2-8H2,1H3.
What are the key properties of methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate?
methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate has a molecular weight of 241.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanocycloheptyl)sulfanylpropanoate is sourced from PubChem (CID 43617791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).