formic acid;2-methyl-1-phenylsulfanylpyrrolidine

C12H17NO2S — CID 142344019

IUPACformic acid;2-methyl-1-phenylsulfanylpyrrolidine
SMILESCC1CCCN1Sc1ccccc1.O=CO
InChIInChI=1S/C11H15NS.CH2O2/c1-10-6-5-9-12(10)13-11-7-3-2-4-8-11;2-1-3/h2-4,7-8,10H,5-6,9H2,1H3;1H,(H,2,3)
InChIKeyXHLRLXKTYMWHBP-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.88
Rot. Bonds2

About formic acid;2-methyl-1-phenylsulfanylpyrrolidine

formic acid;2-methyl-1-phenylsulfanylpyrrolidine (PubChem CID 142344019) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is formic acid;2-methyl-1-phenylsulfanylpyrrolidine.

Molecular Properties

Compound Nameformic acid;2-methyl-1-phenylsulfanylpyrrolidine
PubChem CID142344019
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameformic acid;2-methyl-1-phenylsulfanylpyrrolidine
SMILESCC1CCCN1Sc1ccccc1.O=CO
InChIInChI=1S/C11H15NS.CH2O2/c1-10-6-5-9-12(10)13-11-7-3-2-4-8-11;2-1-3/h2-4,7-8,10H,5-6,9H2,1H3;1H,(H,2,3)
InChIKeyXHLRLXKTYMWHBP-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
3-methyl-1-phenylsulfanylpyrrolidine
CID 170209492
1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 97092460
formic acid;2-methyl-2,3-dihydro-1H-indole
CID 144722451
ethane;(1-phenylsulfanylpiperidin-3-yl)methylurea
CID 143812148
3-(2-methylpyrrolidin-1-yl)-3-phenylprop-2-enenitrile
CID 164683615
N'-hydroxy-3-(2-methylpyrrolidin-1-yl)-3-oxo-2-phenylpropanimidamide
CID 76975453
phenyl 2-methylpyrrolidine-1-carboxylate
CID 64593255
(2R)-2-methyl-1-[(E)-2-phenylethenyl]pyrrolidine
CID 134863569
1-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166414441
2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid
CID 114989653

Frequently Asked Questions

What is the IUPAC name of formic acid;2-methyl-1-phenylsulfanylpyrrolidine?
The IUPAC name of formic acid;2-methyl-1-phenylsulfanylpyrrolidine (CID 142344019) is formic acid;2-methyl-1-phenylsulfanylpyrrolidine.
What is the SMILES notation for formic acid;2-methyl-1-phenylsulfanylpyrrolidine?
The canonical SMILES for formic acid;2-methyl-1-phenylsulfanylpyrrolidine is CC1CCCN1Sc1ccccc1.O=CO.
What is the InChIKey of formic acid;2-methyl-1-phenylsulfanylpyrrolidine?
The InChIKey is XHLRLXKTYMWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS.CH2O2/c1-10-6-5-9-12(10)13-11-7-3-2-4-8-11;2-1-3/h2-4,7-8,10H,5-6,9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-methyl-1-phenylsulfanylpyrrolidine?
formic acid;2-methyl-1-phenylsulfanylpyrrolidine has a molecular weight of 239.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methyl-1-phenylsulfanylpyrrolidine is sourced from PubChem (CID 142344019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).