2-(benzylsulfanylamino)-2-methylpropanal

C11H15NOS — CID 144522397

IUPAC2-(benzylsulfanylamino)-2-methylpropanal
SMILESCC(C)(C=O)NSCc1ccccc1
InChIInChI=1S/C11H15NOS/c1-11(2,9-13)12-14-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3
InChIKeyDWPXVQQQJXYRHC-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.40
Rot. Bonds5

About 2-(benzylsulfanylamino)-2-methylpropanal

2-(benzylsulfanylamino)-2-methylpropanal (PubChem CID 144522397) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(benzylsulfanylamino)-2-methylpropanal.

Molecular Properties

Compound Name2-(benzylsulfanylamino)-2-methylpropanal
PubChem CID144522397
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-(benzylsulfanylamino)-2-methylpropanal
SMILESCC(C)(C=O)NSCc1ccccc1
InChIInChI=1S/C11H15NOS/c1-11(2,9-13)12-14-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3
InChIKeyDWPXVQQQJXYRHC-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(benzylsulfanylamino)-2-methylpropanal 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

N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride
CID 141462781
N-methylmethanamine;2-phenylacetaldehyde
CID 175168726
2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanal
CID 144522345
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
S-benzylsulfanyl methanethioate
CID 173425612
(2S)-2-benzylsulfanylbutanal
CID 102216800
3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
CID 10084337
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal
CID 15852818
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312
2-benzylsulfanylpropan-2-ol;hydrobromide
CID 138504401

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylamino)-2-methylpropanal?
The IUPAC name of 2-(benzylsulfanylamino)-2-methylpropanal (CID 144522397) is 2-(benzylsulfanylamino)-2-methylpropanal.
What is the SMILES notation for 2-(benzylsulfanylamino)-2-methylpropanal?
The canonical SMILES for 2-(benzylsulfanylamino)-2-methylpropanal is CC(C)(C=O)NSCc1ccccc1.
What is the InChIKey of 2-(benzylsulfanylamino)-2-methylpropanal?
The InChIKey is DWPXVQQQJXYRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-11(2,9-13)12-14-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3.
What are the key properties of 2-(benzylsulfanylamino)-2-methylpropanal?
2-(benzylsulfanylamino)-2-methylpropanal has a molecular weight of 209.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylamino)-2-methylpropanal is sourced from PubChem (CID 144522397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).