2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal

C12H19NO3S — CID 123798165

IUPAC2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal
SMILESCCCC(C=O)NS(O)(O)c1ccc(C)cc1
InChIInChI=1S/C12H19NO3S/c1-3-4-11(9-14)13-17(15,16)12-7-5-10(2)6-8-12/h5-9,11,13,15-16H,3-4H2,1-2H3
InChIKeyHALLKTOZQWSNNT-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.98
Rot. Bonds6

About 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal

2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal (PubChem CID 123798165) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal.

Molecular Properties

Compound Name2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal
PubChem CID123798165
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal
SMILESCCCC(C=O)NS(O)(O)c1ccc(C)cc1
InChIInChI=1S/C12H19NO3S/c1-3-4-11(9-14)13-17(15,16)12-7-5-10(2)6-8-12/h5-9,11,13,15-16H,3-4H2,1-2H3
InChIKeyHALLKTOZQWSNNT-UHFFFAOYSA-N
XLogP2.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(1-oxobutan-2-yl)benzenesulfonamide
CID 173407704
2-[[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]amino]-4-hydroxybutanal
CID 90862340
N-(1-oxopentan-2-yl)benzenesulfonamide
CID 174520678
4-methyl-N-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869
N-[(1S,2S)-2-formyl-1-phenylpentyl]-4-methylbenzenesulfonamide
CID 102510095
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
CID 102085271
N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
4-methyl-N-[(5R)-non-1-en-5-yl]benzenesulfonamide
CID 42632338
N-[4-(butylamino)-1-[(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide
CID 22495516
4-methyl-N-[1-(4-methylphenyl)-3-oxopropyl]benzenesulfonamide
CID 102380276

Frequently Asked Questions

What is the IUPAC name of 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal?
The IUPAC name of 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal (CID 123798165) is 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal.
What is the SMILES notation for 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal?
The canonical SMILES for 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal is CCCC(C=O)NS(O)(O)c1ccc(C)cc1.
What is the InChIKey of 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal?
The InChIKey is HALLKTOZQWSNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-4-11(9-14)13-17(15,16)12-7-5-10(2)6-8-12/h5-9,11,13,15-16H,3-4H2,1-2H3.
What are the key properties of 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal?
2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal has a molecular weight of 257.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]amino]pentanal is sourced from PubChem (CID 123798165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).