(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate

C10H19NO2S — CID 61278027

IUPAC(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate
SMILESCC1CCC(OC(=O)C(N)CS)CC1
InChIInChI=1S/C10H19NO2S/c1-7-2-4-8(5-3-7)13-10(12)9(11)6-14/h7-9,14H,2-6,11H2,1H3
InChIKeyPLSGVSSEPDVWAM-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.37
Rot. Bonds3

About (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate

(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate (PubChem CID 61278027) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate
PubChem CID61278027
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate
SMILESCC1CCC(OC(=O)C(N)CS)CC1
InChIInChI=1S/C10H19NO2S/c1-7-2-4-8(5-3-7)13-10(12)9(11)6-14/h7-9,14H,2-6,11H2,1H3
InChIKeyPLSGVSSEPDVWAM-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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

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CID 53789919
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CID 54103454
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CID 54296042
CID 54296042
CID 61277233
CID 61277233
CID 61279021
CID 61279021
CID 61279865
CID 61279865
CID 69907498
CID 69907498
CID 70403752
CID 70403752
CID 78972398
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CID 88485272
CID 88485272

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate?
The IUPAC name of (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate (CID 61278027) is (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate?
The canonical SMILES for (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate is CC1CCC(OC(=O)C(N)CS)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate?
The InChIKey is PLSGVSSEPDVWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-7-2-4-8(5-3-7)13-10(12)9(11)6-14/h7-9,14H,2-6,11H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate?
(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate has a molecular weight of 217.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 61278027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).