5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline

C10H9ClFNS — CID 22073112

IUPAC5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline
SMILESCC#CCSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H9ClFNS/c1-2-3-4-14-10-6-9(13)8(12)5-7(10)11/h5-6H,4,13H2,1H3
InChIKeyAXLKFWQRAAWCFM-UHFFFAOYSA-N
MW229.71 g/mol
LogP3.18
Rot. Bonds2

About 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline

5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline (PubChem CID 22073112) has the molecular formula C10H9ClFNS and a molecular weight of 229.71 g/mol. Its IUPAC name is 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline.

Molecular Properties

Compound Name5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline
PubChem CID22073112
Molecular FormulaC10H9ClFNS
Molecular Weight229.71 g/mol
Exact Mass229.01
IUPAC Name5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline
SMILESCC#CCSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H9ClFNS/c1-2-3-4-14-10-6-9(13)8(12)5-7(10)11/h5-6H,4,13H2,1H3
InChIKeyAXLKFWQRAAWCFM-UHFFFAOYSA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline?
The IUPAC name of 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline (CID 22073112) is 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline.
What is the SMILES notation for 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline?
The canonical SMILES for 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline is CC#CCSc1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline?
The InChIKey is AXLKFWQRAAWCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNS/c1-2-3-4-14-10-6-9(13)8(12)5-7(10)11/h5-6H,4,13H2,1H3.
What are the key properties of 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline?
5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline has a molecular weight of 229.71 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynylsulfanyl-4-chloro-2-fluoroaniline is sourced from PubChem (CID 22073112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).