N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane

C11H18FNOS — CID 142042743

IUPACN-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane
SMILESC=S(=O)(NC)c1ccccc1F.CCC
InChIInChI=1S/C8H10FNOS.C3H8/c1-10-12(2,11)8-6-4-3-5-7(8)9;1-3-2/h3-6H,2H2,1H3,(H,10,11);3H2,1-2H3
InChIKeyWZNXKDNNJPHQKY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.45
Rot. Bonds2

About N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane

N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane (PubChem CID 142042743) has the molecular formula C11H18FNOS and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane.

Molecular Properties

Compound NameN-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane
PubChem CID142042743
Molecular FormulaC11H18FNOS
Molecular Weight231.34 g/mol
Exact Mass231.11
IUPAC NameN-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane
SMILESC=S(=O)(NC)c1ccccc1F.CCC
InChIInChI=1S/C8H10FNOS.C3H8/c1-10-12(2,11)8-6-4-3-5-7(8)9;1-3-2/h3-6H,2H2,1H3,(H,10,11);3H2,1-2H3
InChIKeyWZNXKDNNJPHQKY-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane?
The IUPAC name of N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane (CID 142042743) is N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane.
What is the SMILES notation for N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane?
The canonical SMILES for N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane is C=S(=O)(NC)c1ccccc1F.CCC.
What is the InChIKey of N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane?
The InChIKey is WZNXKDNNJPHQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNOS.C3H8/c1-10-12(2,11)8-6-4-3-5-7(8)9;1-3-2/h3-6H,2H2,1H3,(H,10,11);3H2,1-2H3.
What are the key properties of N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane?
N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane has a molecular weight of 231.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]methanamine;propane is sourced from PubChem (CID 142042743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).