methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate

C10H19NO2S — CID 58761583

IUPACmethyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C(S)CN)C1
InChIInChI=1S/C10H19NO2S/c1-13-10(12)8-4-2-3-7(5-8)9(14)6-11/h7-9,14H,2-6,11H2,1H3
InChIKeyGJJFMPQWFQRIKG-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.22
Rot. Bonds3

About methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate

methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate (PubChem CID 58761583) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate
PubChem CID58761583
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C(S)CN)C1
InChIInChI=1S/C10H19NO2S/c1-13-10(12)8-4-2-3-7(5-8)9(14)6-11/h7-9,14H,2-6,11H2,1H3
InChIKeyGJJFMPQWFQRIKG-UHFFFAOYSA-N
XLogP1.22
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-Carboxy-cyclohexyl)-1-mercaptomethyl-ethyl-ammonium
CID 44276303
[4-(2-Amino-3-mercapto-propyl)-cyclohexyl]-acetic acid
CID 44276410
Ethyl 7-amino-2-(sulfanylmethyl)heptanoate
CID 71451543
Methyl 2-[(1r,4r)-4-(aminomethyl)cyclohexyl]acetate hydrochloride
CID 126796941
Methyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 60082973
Methyl 3-[4-(aminomethyl)cyclohexyl]propanoate;hydrochloride
CID 22362423
Methyl 4-(3-aminopropyl)cyclohexane-1-carboxylate
CID 54559902
Methyl 3-amino-2-(cyclohexylmethyl)propanoate
CID 57820708
cis-methyl (1S,3R)-3-(aminomethyl)cyclohexane-1-carboxylate
CID 59462365
Methyl 2-[4-(aminomethyl)cyclohexyl]propanoate
CID 67988178
Methyl 4-(2-aminoethyl)cyclohexane-1-carboxylate
CID 69635674
methyl (3R)-3-(aminomethyl)cyclohexane-1-carboxylate
CID 89126304

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate (CID 58761583) is methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate is COC(=O)C1CCCC(C(S)CN)C1.
What is the InChIKey of methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate?
The InChIKey is GJJFMPQWFQRIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-13-10(12)8-4-2-3-7(5-8)9(14)6-11/h7-9,14H,2-6,11H2,1H3.
What are the key properties of methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate?
methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate has a molecular weight of 217.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58761583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).