methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate

C11H21NO2S — CID 64614352

IUPACmethyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(C)CCC1N
InChIInChI=1S/C11H21NO2S/c1-8-3-4-9(12)10(7-8)15-6-5-11(13)14-2/h8-10H,3-7,12H2,1-2H3
InChIKeyIFDUECWANYSIAW-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.80
Rot. Bonds4

About methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate

methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate (PubChem CID 64614352) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate
PubChem CID64614352
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(C)CCC1N
InChIInChI=1S/C11H21NO2S/c1-8-3-4-9(12)10(7-8)15-6-5-11(13)14-2/h8-10H,3-7,12H2,1-2H3
InChIKeyIFDUECWANYSIAW-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate
CID 43617793
methyl 4-(2-aminocyclopentyl)sulfanylbutanoate
CID 155858507
methyl 3-[2-(methylamino)cyclopentyl]sulfanylpropanoate
CID 64613523
methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate
CID 64615405
methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate
CID 64614983
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70525865
2-[(2-chlorophenyl)methylsulfanyl]-4-methylcyclohexan-1-amine
CID 103291100
methyl 3-(3-amino-2-methylcyclopentyl)sulfonylpropanoate
CID 64906112
methyl 2-(4-aminooxan-3-yl)sulfanylacetate
CID 64613955
methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
CID 104752257

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate (CID 64614352) is methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate is COC(=O)CCSC1CC(C)CCC1N.
What is the InChIKey of methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate?
The InChIKey is IFDUECWANYSIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-8-3-4-9(12)10(7-8)15-6-5-11(13)14-2/h8-10H,3-7,12H2,1-2H3.
What are the key properties of methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate?
methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate has a molecular weight of 231.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-5-methylcyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 64614352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).