S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate

C10H19NOS — CID 20760605

IUPACS-[[4-(methylamino)cyclohexyl]methyl] ethanethioate
SMILESCNC1CCC(CSC(C)=O)CC1
InChIInChI=1S/C10H19NOS/c1-8(12)13-7-9-3-5-10(11-2)6-4-9/h9-11H,3-7H2,1-2H3
InChIKeyOKNXQZBMFYDXHO-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.04
Rot. Bonds3

About S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate

S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate (PubChem CID 20760605) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(methylamino)cyclohexyl]methyl] ethanethioate
PubChem CID20760605
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC NameS-[[4-(methylamino)cyclohexyl]methyl] ethanethioate
SMILESCNC1CCC(CSC(C)=O)CC1
InChIInChI=1S/C10H19NOS/c1-8(12)13-7-9-3-5-10(11-2)6-4-9/h9-11H,3-7H2,1-2H3
InChIKeyOKNXQZBMFYDXHO-UHFFFAOYSA-N
XLogP2.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate?
The IUPAC name of S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate (CID 20760605) is S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate is CNC1CCC(CSC(C)=O)CC1.
What is the InChIKey of S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate?
The InChIKey is OKNXQZBMFYDXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-8(12)13-7-9-3-5-10(11-2)6-4-9/h9-11H,3-7H2,1-2H3.
What are the key properties of S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate?
S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate has a molecular weight of 201.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(methylamino)cyclohexyl]methyl] ethanethioate is sourced from PubChem (CID 20760605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).