O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate

C12H21NOS — CID 87919022

IUPACO-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate
SMILESCOC(=S)[C@@H]1C[C@H](C2CCCCC2)CN1
InChIInChI=1S/C12H21NOS/c1-14-12(15)11-7-10(8-13-11)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyJBUBEAKQCGRWEY-QWRGUYRKSA-N
MW227.37 g/mol
LogP2.52
Rot. Bonds2

About O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate

O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate (PubChem CID 87919022) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate
PubChem CID87919022
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC NameO-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate
SMILESCOC(=S)[C@@H]1C[C@H](C2CCCCC2)CN1
InChIInChI=1S/C12H21NOS/c1-14-12(15)11-7-10(8-13-11)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyJBUBEAKQCGRWEY-QWRGUYRKSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate?
The IUPAC name of O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate (CID 87919022) is O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate.
What is the SMILES notation for O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate?
The canonical SMILES for O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate is COC(=S)[C@@H]1C[C@H](C2CCCCC2)CN1.
What is the InChIKey of O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate?
The InChIKey is JBUBEAKQCGRWEY-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21NOS/c1-14-12(15)11-7-10(8-13-11)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate?
O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate has a molecular weight of 227.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl (2S,4R)-4-cyclohexylpyrrolidine-2-carbothioate is sourced from PubChem (CID 87919022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).