methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate

C12H23NO2S — CID 63035399

IUPACmethyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate
SMILESCNC(CCSC1CCCCC1)C(=O)OC
InChIInChI=1S/C12H23NO2S/c1-13-11(12(14)15-2)8-9-16-10-6-4-3-5-7-10/h10-11,13H,3-9H2,1-2H3
InChIKeyJCBLLYGQJYDULH-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate

methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate (PubChem CID 63035399) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate
PubChem CID63035399
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate
SMILESCNC(CCSC1CCCCC1)C(=O)OC
InChIInChI=1S/C12H23NO2S/c1-13-11(12(14)15-2)8-9-16-10-6-4-3-5-7-10/h10-11,13H,3-9H2,1-2H3
InChIKeyJCBLLYGQJYDULH-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate?
The IUPAC name of methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate (CID 63035399) is methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate is CNC(CCSC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate?
The InChIKey is JCBLLYGQJYDULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-13-11(12(14)15-2)8-9-16-10-6-4-3-5-7-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate?
methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate has a molecular weight of 245.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate is sourced from PubChem (CID 63035399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).