2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal

C11H14FNOS — CID 144522173

IUPAC2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal
SMILESCc1ccc(SNC(C)(C)C=O)cc1F
InChIInChI=1S/C11H14FNOS/c1-8-4-5-9(6-10(8)12)15-13-11(2,3)7-14/h4-7,13H,1-3H3
InChIKeyIPFPEATWQOFEGP-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.71
Rot. Bonds4

About 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal

2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal (PubChem CID 144522173) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal
PubChem CID144522173
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal
SMILESCc1ccc(SNC(C)(C)C=O)cc1F
InChIInChI=1S/C11H14FNOS/c1-8-4-5-9(6-10(8)12)15-13-11(2,3)7-14/h4-7,13H,1-3H3
InChIKeyIPFPEATWQOFEGP-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.71
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

2-[(3-chlorophenyl)sulfanylamino]-2-methylpropanal
CID 144522854
2-fluoro-1-methyl-4-methylsulfanylbenzene
CID 53414492
2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane
CID 156833126
2-(3-fluoro-4-methylphenyl)propan-2-amine
CID 79005020
2-(3-fluoro-4-methylphenyl)-3-methylbutan-2-ol
CID 58481777
2-(4-fluoro-3-methylphenyl)-2-methylpropanal
CID 83683621
4-cyclobutylsulfanyl-2-fluoro-1-methylbenzene
CID 142302285
(Z)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enal
CID 131352523
4-[difluoro(methoxy)methyl]-2-fluoro-1-methylbenzene
CID 20705742
(4-fluoro-3-methylphenyl)sulfanylhydrazine
CID 117036003
N-ethyl-1,1-difluoro-2-(3-fluoro-4-methylphenyl)propan-2-amine
CID 80605038
6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane
CID 156833105

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal (CID 144522173) is 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal is Cc1ccc(SNC(C)(C)C=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal?
The InChIKey is IPFPEATWQOFEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-8-4-5-9(6-10(8)12)15-13-11(2,3)7-14/h4-7,13H,1-3H3.
What are the key properties of 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal?
2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal has a molecular weight of 227.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal is sourced from PubChem (CID 144522173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).