5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline

C10H13ClFNS — CID 22073096

IUPAC5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline
SMILESCCC(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H13ClFNS/c1-3-6(2)14-10-5-9(13)8(12)4-7(10)11/h4-6H,3,13H2,1-2H3
InChIKeyOPJWZIDBRRPNCD-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.95
Rot. Bonds3

About 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline

5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline (PubChem CID 22073096) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline
PubChem CID22073096
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline
SMILESCCC(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H13ClFNS/c1-3-6(2)14-10-5-9(13)8(12)4-7(10)11/h4-6H,3,13H2,1-2H3
InChIKeyOPJWZIDBRRPNCD-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline?
The IUPAC name of 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline (CID 22073096) is 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline.
What is the SMILES notation for 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline?
The canonical SMILES for 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline is CCC(C)Sc1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline?
The InChIKey is OPJWZIDBRRPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c1-3-6(2)14-10-5-9(13)8(12)4-7(10)11/h4-6H,3,13H2,1-2H3.
What are the key properties of 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline?
5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline has a molecular weight of 233.74 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-4-chloro-2-fluoroaniline is sourced from PubChem (CID 22073096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).