O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate

C13H17NOS — CID 174459027

IUPACO-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate
SMILESCOC(=S)c1ccc(C2CCCN2)cc1C
InChIInChI=1S/C13H17NOS/c1-9-8-10(12-4-3-7-14-12)5-6-11(9)13(16)15-2/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyJNWAILMFHGGPBT-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.74
Rot. Bonds2

About O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate

O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate (PubChem CID 174459027) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate.

Molecular Properties

Compound NameO-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate
PubChem CID174459027
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameO-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate
SMILESCOC(=S)c1ccc(C2CCCN2)cc1C
InChIInChI=1S/C13H17NOS/c1-9-8-10(12-4-3-7-14-12)5-6-11(9)13(16)15-2/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyJNWAILMFHGGPBT-UHFFFAOYSA-N
XLogP2.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-pyrrolidin-2-ylphenol
CID 55283669
(2S)-2-(4-chloro-3-methylphenyl)pyrrolidine
CID 55253037
2-methyl-4-[(2R)-piperidin-2-yl]phenol
CID 131198389
(2R)-2-(4-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 66518898
2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile
CID 66518349
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine
CID 66519102
N,N,2-trimethyl-5-pyrrolidin-2-ylaniline
CID 117116788
methyl 2-[4-[(2R)-pyrrolidin-2-yl]phenyl]acetate
CID 66518883
methyl 2-(4-pyrrolidin-2-ylphenyl)acetate
CID 70987357
4-[(2S)-pyrrolidin-2-yl]benzene-1,2-diol
CID 66518287
(2S)-2-(6-methoxynaphthalen-2-yl)pyrrolidine;hydrochloride
CID 171196228

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate?
The IUPAC name of O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate (CID 174459027) is O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate.
What is the SMILES notation for O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate?
The canonical SMILES for O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate is COC(=S)c1ccc(C2CCCN2)cc1C.
What is the InChIKey of O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate?
The InChIKey is JNWAILMFHGGPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9-8-10(12-4-3-7-14-12)5-6-11(9)13(16)15-2/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate?
O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate has a molecular weight of 235.35 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-methyl-4-pyrrolidin-2-ylbenzenecarbothioate is sourced from PubChem (CID 174459027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).