2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal

C10H11ClFNOS — CID 144522390

IUPAC2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal
SMILESCC(C)(C=O)NSc1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFNOS/c1-10(2,6-14)13-15-8-5-3-4-7(11)9(8)12/h3-6,13H,1-2H3
InChIKeyHAOLXPOBADNXTN-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.05
Rot. Bonds4

About 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal

2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal (PubChem CID 144522390) has the molecular formula C10H11ClFNOS and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal
PubChem CID144522390
Molecular FormulaC10H11ClFNOS
Molecular Weight247.72 g/mol
Exact Mass247.02
IUPAC Name2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal
SMILESCC(C)(C=O)NSc1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFNOS/c1-10(2,6-14)13-15-8-5-3-4-7(11)9(8)12/h3-6,13H,1-2H3
InChIKeyHAOLXPOBADNXTN-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal (CID 144522390) is 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal is CC(C)(C=O)NSc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal?
The InChIKey is HAOLXPOBADNXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNOS/c1-10(2,6-14)13-15-8-5-3-4-7(11)9(8)12/h3-6,13H,1-2H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal?
2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal has a molecular weight of 247.72 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)sulfanylamino]-2-methylpropanal is sourced from PubChem (CID 144522390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).