(3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal

C10H14N2O3S — CID 164530107

IUPAC(3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal
SMILESCC([C@@H](C)CC=O)S(=O)(=O)c1ncccn1
InChIInChI=1S/C10H14N2O3S/c1-8(4-7-13)9(2)16(14,15)10-11-5-3-6-12-10/h3,5-9H,4H2,1-2H3/t8-,9?/m0/s1
InChIKeyYRINSMLNUGIIQV-IENPIDJESA-N
MW242.30 g/mol
LogP0.86
Rot. Bonds5

About (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal

(3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal (PubChem CID 164530107) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal.

Molecular Properties

Compound Name(3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal
PubChem CID164530107
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name(3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal
SMILESCC([C@@H](C)CC=O)S(=O)(=O)c1ncccn1
InChIInChI=1S/C10H14N2O3S/c1-8(4-7-13)9(2)16(14,15)10-11-5-3-6-12-10/h3,5-9H,4H2,1-2H3/t8-,9?/m0/s1
InChIKeyYRINSMLNUGIIQV-IENPIDJESA-N
XLogP0.86
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-[(2R)-2-pyrimidin-2-ylsulfonylpropyl]pyrimidine
CID 163656724
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropan-1-ol
CID 126553351
2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine
CID 166636916
2-[(3R)-3-methylpentan-2-yl]sulfonylpyridin-3-amine
CID 163546017
(3R)-3-quinolin-7-ylbutanal
CID 59922967
imino-methyl-oxo-pyrimidin-2-yl-λ6-sulfane
CID 125424928
2-(2,3-dimethylbut-3-enylsulfonyl)pyrimidine
CID 175122624
2-(4-chlorobutan-2-ylsulfonyl)-4-methylpyrimidine
CID 66138555
N-ethylpyrimidine-2-sulfonamide
CID 71635439
N,N-diethylpyrimidine-2-sulfonamide
CID 44520462
2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine
CID 122701962
2-[(2R)-pent-4-en-2-yl]pyridine
CID 134838450

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal?
The IUPAC name of (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal (CID 164530107) is (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal.
What is the SMILES notation for (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal?
The canonical SMILES for (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal is CC([C@@H](C)CC=O)S(=O)(=O)c1ncccn1.
What is the InChIKey of (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal?
The InChIKey is YRINSMLNUGIIQV-IENPIDJESA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-8(4-7-13)9(2)16(14,15)10-11-5-3-6-12-10/h3,5-9H,4H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal?
(3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal has a molecular weight of 242.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-pyrimidin-2-ylsulfonylpentanal is sourced from PubChem (CID 164530107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).