3-fluorobenzene-1,2-diamine;sulfur monoxide

C6H7FN2OS — CID 144699630

IUPAC3-fluorobenzene-1,2-diamine;sulfur monoxide
SMILESNc1cccc(F)c1N.O=S
InChIInChI=1S/C6H7FN2.OS/c7-4-2-1-3-5(8)6(4)9;1-2/h1-3H,8-9H2;
InChIKeyJDAPUFPOXPOGIJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.65
Rot. Bonds

About 3-fluorobenzene-1,2-diamine;sulfur monoxide

3-fluorobenzene-1,2-diamine;sulfur monoxide (PubChem CID 144699630) has the molecular formula C6H7FN2OS and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-fluorobenzene-1,2-diamine;sulfur monoxide.

Molecular Properties

Compound Name3-fluorobenzene-1,2-diamine;sulfur monoxide
PubChem CID144699630
Molecular FormulaC6H7FN2OS
Molecular Weight174.20 g/mol
Exact Mass174.03
IUPAC Name3-fluorobenzene-1,2-diamine;sulfur monoxide
SMILESNc1cccc(F)c1N.O=S
InChIInChI=1S/C6H7FN2.OS/c7-4-2-1-3-5(8)6(4)9;1-2/h1-3H,8-9H2;
InChIKeyJDAPUFPOXPOGIJ-UHFFFAOYSA-N
XLogP0.65
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluorobenzene-1,2-diamine;sulfur monoxide?
The IUPAC name of 3-fluorobenzene-1,2-diamine;sulfur monoxide (CID 144699630) is 3-fluorobenzene-1,2-diamine;sulfur monoxide.
What is the SMILES notation for 3-fluorobenzene-1,2-diamine;sulfur monoxide?
The canonical SMILES for 3-fluorobenzene-1,2-diamine;sulfur monoxide is Nc1cccc(F)c1N.O=S.
What is the InChIKey of 3-fluorobenzene-1,2-diamine;sulfur monoxide?
The InChIKey is JDAPUFPOXPOGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2.OS/c7-4-2-1-3-5(8)6(4)9;1-2/h1-3H,8-9H2;.
What are the key properties of 3-fluorobenzene-1,2-diamine;sulfur monoxide?
3-fluorobenzene-1,2-diamine;sulfur monoxide has a molecular weight of 174.20 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobenzene-1,2-diamine;sulfur monoxide is sourced from PubChem (CID 144699630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).