3-[1-(2-fluorophenyl)sulfanylethenyl]aniline

C14H12FNS — CID 155930777

IUPAC3-[1-(2-fluorophenyl)sulfanylethenyl]aniline
SMILESC=C(Sc1ccccc1F)c1cccc(N)c1
InChIInChI=1S/C14H12FNS/c1-10(11-5-4-6-12(16)9-11)17-14-8-3-2-7-13(14)15/h2-9H,1,16H2
InChIKeyHHPNACQTJOCUJS-UHFFFAOYSA-N
MW245.32 g/mol
LogP4.17
Rot. Bonds3

About 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline

3-[1-(2-fluorophenyl)sulfanylethenyl]aniline (PubChem CID 155930777) has the molecular formula C14H12FNS and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)sulfanylethenyl]aniline
PubChem CID155930777
Molecular FormulaC14H12FNS
Molecular Weight245.32 g/mol
Exact Mass245.07
IUPAC Name3-[1-(2-fluorophenyl)sulfanylethenyl]aniline
SMILESC=C(Sc1ccccc1F)c1cccc(N)c1
InChIInChI=1S/C14H12FNS/c1-10(11-5-4-6-12(16)9-11)17-14-8-3-2-7-13(14)15/h2-9H,1,16H2
InChIKeyHHPNACQTJOCUJS-UHFFFAOYSA-N
XLogP4.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 54.17
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-[1-(2-fluorophenyl)sulfanylethenyl]aniline?
The IUPAC name of 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline (CID 155930777) is 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline.
What is the SMILES notation for 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline?
The canonical SMILES for 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline is C=C(Sc1ccccc1F)c1cccc(N)c1.
What is the InChIKey of 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline?
The InChIKey is HHPNACQTJOCUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNS/c1-10(11-5-4-6-12(16)9-11)17-14-8-3-2-7-13(14)15/h2-9H,1,16H2.
What are the key properties of 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline?
3-[1-(2-fluorophenyl)sulfanylethenyl]aniline has a molecular weight of 245.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)sulfanylethenyl]aniline is sourced from PubChem (CID 155930777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).