4-[methyl(thiolan-3-yl)amino]benzaldehyde

C12H15NOS — CID 43296832

IUPAC4-[methyl(thiolan-3-yl)amino]benzaldehyde
SMILESCN(c1ccc(C=O)cc1)C1CCSC1
InChIInChI=1S/C12H15NOS/c1-13(12-6-7-15-9-12)11-4-2-10(8-14)3-5-11/h2-5,8,12H,6-7,9H2,1H3
InChIKeyYLMCWSSFTGJECS-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.44
Rot. Bonds3

About 4-[methyl(thiolan-3-yl)amino]benzaldehyde

4-[methyl(thiolan-3-yl)amino]benzaldehyde (PubChem CID 43296832) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-[methyl(thiolan-3-yl)amino]benzaldehyde.

Molecular Properties

Compound Name4-[methyl(thiolan-3-yl)amino]benzaldehyde
PubChem CID43296832
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4-[methyl(thiolan-3-yl)amino]benzaldehyde
SMILESCN(c1ccc(C=O)cc1)C1CCSC1
InChIInChI=1S/C12H15NOS/c1-13(12-6-7-15-9-12)11-4-2-10(8-14)3-5-11/h2-5,8,12H,6-7,9H2,1H3
InChIKeyYLMCWSSFTGJECS-UHFFFAOYSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
N-[4-(2-aminoethyl)phenyl]-N-methylthiolan-3-amine
CID 63784257
4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
CID 62052358
2-[methyl(thiolan-3-yl)amino]-1,3-thiazole-5-carbaldehyde
CID 62757636
N-[4-(2-aminobutyl)phenyl]-N-methylthiolan-3-amine
CID 63785146
4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine
CID 83838964
4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43296414
6-[(1S)-1-aminoethyl]-N-methyl-N-(thiolan-3-yl)pyridin-3-amine
CID 83122062
(1S)-1-[5-[methyl(thiolan-3-yl)amino]-2-pyridinyl]propan-1-ol
CID 113355290
6-[methyl(thiolan-3-yl)amino]imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 43475632
N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine
CID 55038774
N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 81277874

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(thiolan-3-yl)amino]benzaldehyde?
The IUPAC name of 4-[methyl(thiolan-3-yl)amino]benzaldehyde (CID 43296832) is 4-[methyl(thiolan-3-yl)amino]benzaldehyde.
What is the SMILES notation for 4-[methyl(thiolan-3-yl)amino]benzaldehyde?
The canonical SMILES for 4-[methyl(thiolan-3-yl)amino]benzaldehyde is CN(c1ccc(C=O)cc1)C1CCSC1.
What is the InChIKey of 4-[methyl(thiolan-3-yl)amino]benzaldehyde?
The InChIKey is YLMCWSSFTGJECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-13(12-6-7-15-9-12)11-4-2-10(8-14)3-5-11/h2-5,8,12H,6-7,9H2,1H3.
What are the key properties of 4-[methyl(thiolan-3-yl)amino]benzaldehyde?
4-[methyl(thiolan-3-yl)amino]benzaldehyde has a molecular weight of 221.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(thiolan-3-yl)amino]benzaldehyde is sourced from PubChem (CID 43296832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).