2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal

C10H12ClNOS — CID 144522854

IUPAC2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal
SMILESCC(C)(C=O)NSc1cccc(Cl)c1
InChIInChI=1S/C10H12ClNOS/c1-10(2,7-13)12-14-9-5-3-4-8(11)6-9/h3-7,12H,1-2H3
InChIKeyWXIHKQGGOOMFIH-UHFFFAOYSA-N
MW229.73 g/mol
LogP2.91
Rot. Bonds4

About 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal

2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal (PubChem CID 144522854) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal
PubChem CID144522854
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal
SMILESCC(C)(C=O)NSc1cccc(Cl)c1
InChIInChI=1S/C10H12ClNOS/c1-10(2,7-13)12-14-9-5-3-4-8(11)6-9/h3-7,12H,1-2H3
InChIKeyWXIHKQGGOOMFIH-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.91
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'}

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Related Compounds

N-(3-chlorophenyl)sulfanylmethanamine;ethane
CID 143025296
2-(3-chlorophenyl)sulfanylpropan-2-amine
CID 117032547
N-[2-(3-chlorophenyl)sulfanylethyl]formamide
CID 91574653
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methylpropan-2-amine
CID 62647206
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
1-chloro-3-propan-2-ylsulfanylbenzene
CID 12763281
1-tert-butyl-3-chlorobenzene;methyl formate
CID 156883526
3-(3-chlorophenyl)sulfanyl-N-methylaniline
CID 117033156
2-[(3-chlorophenyl)sulfanylamino]-N-(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
CID 144522717
[1-(3-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-yl]hydrazine
CID 105237970
3-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)propan-1-ol
CID 64807962
2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 62647550

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal (CID 144522854) is 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal is CC(C)(C=O)NSc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal?
The InChIKey is WXIHKQGGOOMFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-10(2,7-13)12-14-9-5-3-4-8(11)6-9/h3-7,12H,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal?
2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal has a molecular weight of 229.73 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal is sourced from PubChem (CID 144522854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).