2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid

C12H15NOS — CID 176933057

IUPAC2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid
SMILESCc1ccc(C2CCCN2C(=O)S)cc1
InChIInChI=1S/C12H15NOS/c1-9-4-6-10(7-5-9)11-3-2-8-13(11)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKeyVEBFBCPTEFBMNI-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.18
Rot. Bonds1

About 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid

2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid (PubChem CID 176933057) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid.

Molecular Properties

Compound Name2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid
PubChem CID176933057
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid
SMILESCc1ccc(C2CCCN2C(=O)S)cc1
InChIInChI=1S/C12H15NOS/c1-9-4-6-10(7-5-9)11-3-2-8-13(11)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKeyVEBFBCPTEFBMNI-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
[6-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 43070750
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
3-amino-1-[2-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119704820
2-methyl-6-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 43059271
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
(5-ethyl-1,2-oxazol-3-yl)-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 92736228
N-[(2R)-1-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 95216392
(3-aminocyclopentyl)-[2-(4-methylphenyl)piperidin-1-yl]methanone
CID 119785073
(2S)-N-(4-ethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855939
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021682

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid?
The IUPAC name of 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid (CID 176933057) is 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid.
What is the SMILES notation for 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid?
The canonical SMILES for 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid is Cc1ccc(C2CCCN2C(=O)S)cc1.
What is the InChIKey of 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid?
The InChIKey is VEBFBCPTEFBMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-9-4-6-10(7-5-9)11-3-2-8-13(11)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid?
2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid has a molecular weight of 221.33 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid is sourced from PubChem (CID 176933057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).