methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate

C11H21NO3S — CID 79634203

IUPACmethyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(SCCCO)C1
InChIInChI=1S/C11H21NO3S/c1-15-10(14)11(12)5-2-4-9(8-11)16-7-3-6-13/h9,13H,2-8,12H2,1H3
InChIKeyCFXLLBJHBHRENJ-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.92
Rot. Bonds5

About methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate

methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 79634203) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
PubChem CID79634203
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(SCCCO)C1
InChIInChI=1S/C11H21NO3S/c1-15-10(14)11(12)5-2-4-9(8-11)16-7-3-6-13/h9,13H,2-8,12H2,1H3
InChIKeyCFXLLBJHBHRENJ-UHFFFAOYSA-N
XLogP0.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate (CID 79634203) is methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(SCCCO)C1.
What is the InChIKey of methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is CFXLLBJHBHRENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-15-10(14)11(12)5-2-4-9(8-11)16-7-3-6-13/h9,13H,2-8,12H2,1H3.
What are the key properties of methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 247.36 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79634203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).