1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine

C12H17FN2OS — CID 143462197

IUPAC1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine
SMILESCN.O=CC1CCCN1Sc1ccc(F)cc1
InChIInChI=1S/C11H12FNOS.CH5N/c12-9-3-5-11(6-4-9)15-13-7-1-2-10(13)8-14;1-2/h3-6,8,10H,1-2,7H2;2H2,1H3
InChIKeyZUMFRINGQPXWDN-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds3

About 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine

1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine (PubChem CID 143462197) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine
PubChem CID143462197
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine
SMILESCN.O=CC1CCCN1Sc1ccc(F)cc1
InChIInChI=1S/C11H12FNOS.CH5N/c12-9-3-5-11(6-4-9)15-13-7-1-2-10(13)8-14;1-2/h3-6,8,10H,1-2,7H2;2H2,1H3
InChIKeyZUMFRINGQPXWDN-UHFFFAOYSA-N
XLogP2.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[5-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-fluorophenyl]methyl]-1-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide;ethane
CID 144826613
1-(4-fluorophenyl)sulfanyl-2,2-dimethylpyrrolidine;formic acid
CID 144826164
(2R)-2-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 124501094
methyl 2-[(4-fluorophenyl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 101433552
(1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 11471491
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2-(4-fluorophenyl)-1-propylpyrrolidine
CID 102544448
methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
(2S)-1-phenylpyrrolidine-2-carbaldehyde
CID 173110062
1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carbaldehyde
CID 139563720
1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde
CID 167239299

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine?
The IUPAC name of 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine (CID 143462197) is 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine?
The canonical SMILES for 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine is CN.O=CC1CCCN1Sc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine?
The InChIKey is ZUMFRINGQPXWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS.CH5N/c12-9-3-5-11(6-4-9)15-13-7-1-2-10(13)8-14;1-2/h3-6,8,10H,1-2,7H2;2H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine?
1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine has a molecular weight of 256.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanylpyrrolidine-2-carbaldehyde;methanamine is sourced from PubChem (CID 143462197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).