methyl 3-cycloheptylsulfinyl-2-methylpropanoate

C12H22O3S — CID 82930890

IUPACmethyl 3-cycloheptylsulfinyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)C1CCCCCC1
InChIInChI=1S/C12H22O3S/c1-10(12(13)15-2)9-16(14)11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3
InChIKeyNKWXMHJASYIMOC-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.27
Rot. Bonds4

About methyl 3-cycloheptylsulfinyl-2-methylpropanoate

methyl 3-cycloheptylsulfinyl-2-methylpropanoate (PubChem CID 82930890) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 3-cycloheptylsulfinyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-cycloheptylsulfinyl-2-methylpropanoate
PubChem CID82930890
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 3-cycloheptylsulfinyl-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)C1CCCCCC1
InChIInChI=1S/C12H22O3S/c1-10(12(13)15-2)9-16(14)11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3
InChIKeyNKWXMHJASYIMOC-UHFFFAOYSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cycloheptylsulfinyl-2-methylpropanoate?
The IUPAC name of methyl 3-cycloheptylsulfinyl-2-methylpropanoate (CID 82930890) is methyl 3-cycloheptylsulfinyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-cycloheptylsulfinyl-2-methylpropanoate?
The canonical SMILES for methyl 3-cycloheptylsulfinyl-2-methylpropanoate is COC(=O)C(C)CS(=O)C1CCCCCC1.
What is the InChIKey of methyl 3-cycloheptylsulfinyl-2-methylpropanoate?
The InChIKey is NKWXMHJASYIMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-10(12(13)15-2)9-16(14)11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 3-cycloheptylsulfinyl-2-methylpropanoate?
methyl 3-cycloheptylsulfinyl-2-methylpropanoate has a molecular weight of 246.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cycloheptylsulfinyl-2-methylpropanoate is sourced from PubChem (CID 82930890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).