2-chloro-4-fluoro-N-methylsulfanylaniline;ethane

C9H13ClFNS — CID 145359460

IUPAC2-chloro-4-fluoro-N-methylsulfanylaniline;ethane
SMILESCC.CSNc1ccc(F)cc1Cl
InChIInChI=1S/C7H7ClFNS.C2H6/c1-11-10-7-3-2-5(9)4-6(7)8;1-2/h2-4,10H,1H3;1-2H3
InChIKeyPZTQNMCKLGCFAI-UHFFFAOYSA-N
MW221.73 g/mol
LogP4.20
Rot. Bonds2

About 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane

2-chloro-4-fluoro-N-methylsulfanylaniline;ethane (PubChem CID 145359460) has the molecular formula C9H13ClFNS and a molecular weight of 221.73 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-methylsulfanylaniline;ethane
PubChem CID145359460
Molecular FormulaC9H13ClFNS
Molecular Weight221.73 g/mol
Exact Mass221.04
IUPAC Name2-chloro-4-fluoro-N-methylsulfanylaniline;ethane
SMILESCC.CSNc1ccc(F)cc1Cl
InChIInChI=1S/C7H7ClFNS.C2H6/c1-11-10-7-3-2-5(9)4-6(7)8;1-2/h2-4,10H,1H3;1-2H3
InChIKeyPZTQNMCKLGCFAI-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-N-methylaniline
CID 21161232
methyl N-(2-chloro-4-fluorophenyl)carbamate
CID 115579852
2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
CID 63425145
2-chloro-4-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43088282
2-chloro-4-fluoro-N-phenylaniline
CID 86051149
4-N-(2-chloro-4-fluorophenyl)benzene-1,4-diamine
CID 29080218
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
3-(2-chloro-4-fluoroanilino)-2-methylbutan-2-ol
CID 65332798
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
1-N-(2-chloro-4-fluorophenyl)-2-fluorobenzene-1,4-diamine
CID 29080215
3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
CID 112647082

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane?
The IUPAC name of 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane (CID 145359460) is 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane.
What is the SMILES notation for 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane?
The canonical SMILES for 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane is CC.CSNc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane?
The InChIKey is PZTQNMCKLGCFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClFNS.C2H6/c1-11-10-7-3-2-5(9)4-6(7)8;1-2/h2-4,10H,1H3;1-2H3.
What are the key properties of 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane?
2-chloro-4-fluoro-N-methylsulfanylaniline;ethane has a molecular weight of 221.73 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-methylsulfanylaniline;ethane is sourced from PubChem (CID 145359460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).