4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline

C9H9ClFNS — CID 79141484

IUPAC4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline
SMILESNc1ccc(SCC=CCl)cc1F
InChIInChI=1S/C9H9ClFNS/c10-4-1-5-13-7-2-3-9(12)8(11)6-7/h1-4,6H,5,12H2
InChIKeyKEOYLQUKYVEQRS-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.25
Rot. Bonds3

About 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline

4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline (PubChem CID 79141484) has the molecular formula C9H9ClFNS and a molecular weight of 217.70 g/mol. Its IUPAC name is 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline
PubChem CID79141484
Molecular FormulaC9H9ClFNS
Molecular Weight217.70 g/mol
Exact Mass217.01
IUPAC Name4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline
SMILESNc1ccc(SCC=CCl)cc1F
InChIInChI=1S/C9H9ClFNS/c10-4-1-5-13-7-2-3-9(12)8(11)6-7/h1-4,6H,5,12H2
InChIKeyKEOYLQUKYVEQRS-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-amino-3-fluorophenyl)sulfanylbut-2-enoic acid
CID 79141714
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
CID 79141281
4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79141091
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
4-(2-aminopropylsulfanyl)-2-fluoroaniline
CID 102689536
2-fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79141898
2-fluoro-4-(1,2-oxazol-5-ylmethylsulfanyl)aniline
CID 79140828
2-fluoro-4-(methyldisulfanyl)aniline
CID 18377625
4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
CID 79140918
4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
CID 82918266
[(Z)-3-chloroprop-2-enyl]sulfanylbenzene
CID 6092909

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline?
The IUPAC name of 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline (CID 79141484) is 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline.
What is the SMILES notation for 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline?
The canonical SMILES for 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline is Nc1ccc(SCC=CCl)cc1F.
What is the InChIKey of 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline?
The InChIKey is KEOYLQUKYVEQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNS/c10-4-1-5-13-7-2-3-9(12)8(11)6-7/h1-4,6H,5,12H2.
What are the key properties of 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline?
4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline has a molecular weight of 217.70 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-2-enylsulfanyl)-2-fluoroaniline is sourced from PubChem (CID 79141484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).