(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde

C11H16N2OS2 — CID 88939782

IUPAC(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
SMILESCc1ncc(SCCN2CCC[C@H]2C=O)s1
InChIInChI=1S/C11H16N2OS2/c1-9-12-7-11(16-9)15-6-5-13-4-2-3-10(13)8-14/h7-8,10H,2-6H2,1H3/t10-/m0/s1
InChIKeyFSLLHXWSZUSADP-JTQLQIEISA-N
MW256.40 g/mol
LogP2.21
Rot. Bonds5

About (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde

(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde (PubChem CID 88939782) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
PubChem CID88939782
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
SMILESCc1ncc(SCCN2CCC[C@H]2C=O)s1
InChIInChI=1S/C11H16N2OS2/c1-9-12-7-11(16-9)15-6-5-13-4-2-3-10(13)8-14/h7-8,10H,2-6H2,1H3/t10-/m0/s1
InChIKeyFSLLHXWSZUSADP-JTQLQIEISA-N
XLogP2.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328421
methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328472
Ethane;1-(1-methylpyrrolidin-2-yl)ethanone;2-methyl-1,3-thiazole
CID 141804984
(2S)-1-[2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde
CID 173027424

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde (CID 88939782) is (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde is Cc1ncc(SCCN2CCC[C@H]2C=O)s1.
What is the InChIKey of (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde?
The InChIKey is FSLLHXWSZUSADP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2OS2/c1-9-12-7-11(16-9)15-6-5-13-4-2-3-10(13)8-14/h7-8,10H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde has a molecular weight of 256.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 88939782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).