3-butan-2-ylsulfanyl-5-fluoroaniline

C10H14FNS — CID 60875966

IUPAC3-butan-2-ylsulfanyl-5-fluoroaniline
SMILESCCC(C)Sc1cc(N)cc(F)c1
InChIInChI=1S/C10H14FNS/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h4-7H,3,12H2,1-2H3
InChIKeyJFKZMTPYVWQAOO-UHFFFAOYSA-N
MW199.29 g/mol
LogP3.30
Rot. Bonds3

About 3-butan-2-ylsulfanyl-5-fluoroaniline

3-butan-2-ylsulfanyl-5-fluoroaniline (PubChem CID 60875966) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-5-fluoroaniline.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-5-fluoroaniline
PubChem CID60875966
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name3-butan-2-ylsulfanyl-5-fluoroaniline
SMILESCCC(C)Sc1cc(N)cc(F)c1
InChIInChI=1S/C10H14FNS/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h4-7H,3,12H2,1-2H3
InChIKeyJFKZMTPYVWQAOO-UHFFFAOYSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 53.30
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 3-butan-2-ylsulfanyl-5-fluoroaniline?
The IUPAC name of 3-butan-2-ylsulfanyl-5-fluoroaniline (CID 60875966) is 3-butan-2-ylsulfanyl-5-fluoroaniline.
What is the SMILES notation for 3-butan-2-ylsulfanyl-5-fluoroaniline?
The canonical SMILES for 3-butan-2-ylsulfanyl-5-fluoroaniline is CCC(C)Sc1cc(N)cc(F)c1.
What is the InChIKey of 3-butan-2-ylsulfanyl-5-fluoroaniline?
The InChIKey is JFKZMTPYVWQAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-3-7(2)13-10-5-8(11)4-9(12)6-10/h4-7H,3,12H2,1-2H3.
What are the key properties of 3-butan-2-ylsulfanyl-5-fluoroaniline?
3-butan-2-ylsulfanyl-5-fluoroaniline has a molecular weight of 199.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-5-fluoroaniline is sourced from PubChem (CID 60875966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).