4-ethylsulfanyl-3-fluorobenzene-1,2-diamine

C8H11FN2S — CID 164657663

IUPAC4-ethylsulfanyl-3-fluorobenzene-1,2-diamine
SMILESCCSc1ccc(N)c(N)c1F
InChIInChI=1S/C8H11FN2S/c1-2-12-6-4-3-5(10)8(11)7(6)9/h3-4H,2,10-11H2,1H3
InChIKeyVVYIBUNVAMXFGC-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.10
Rot. Bonds2

About 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine

4-ethylsulfanyl-3-fluorobenzene-1,2-diamine (PubChem CID 164657663) has the molecular formula C8H11FN2S and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-ethylsulfanyl-3-fluorobenzene-1,2-diamine
PubChem CID164657663
Molecular FormulaC8H11FN2S
Molecular Weight186.25 g/mol
Exact Mass186.06
IUPAC Name4-ethylsulfanyl-3-fluorobenzene-1,2-diamine
SMILESCCSc1ccc(N)c(N)c1F
InChIInChI=1S/C8H11FN2S/c1-2-12-6-4-3-5(10)8(11)7(6)9/h3-4H,2,10-11H2,1H3
InChIKeyVVYIBUNVAMXFGC-UHFFFAOYSA-N
XLogP2.10
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine?
The IUPAC name of 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine (CID 164657663) is 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine is CCSc1ccc(N)c(N)c1F.
What is the InChIKey of 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine?
The InChIKey is VVYIBUNVAMXFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2S/c1-2-12-6-4-3-5(10)8(11)7(6)9/h3-4H,2,10-11H2,1H3.
What are the key properties of 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine?
4-ethylsulfanyl-3-fluorobenzene-1,2-diamine has a molecular weight of 186.25 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 164657663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).