3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite

C12H18FNS — CID 138502739

IUPAC3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite
SMILESCNCCc1ccc(CCCSF)cc1
InChIInChI=1S/C12H18FNS/c1-14-9-8-12-6-4-11(5-7-12)3-2-10-15-13/h4-7,14H,2-3,8-10H2,1H3
InChIKeyWYEGIOCYTKHRLO-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.00
Rot. Bonds7

About 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite

3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite (PubChem CID 138502739) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite.

Molecular Properties

Compound Name3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite
PubChem CID138502739
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite
SMILESCNCCc1ccc(CCCSF)cc1
InChIInChI=1S/C12H18FNS/c1-14-9-8-12-6-4-11(5-7-12)3-2-10-15-13/h4-7,14H,2-3,8-10H2,1H3
InChIKeyWYEGIOCYTKHRLO-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,3-difluoropropyl)phenyl]-N-methylethanamine
CID 117304334
ethane;N-methyl-2-(4-propylphenyl)ethanamine
CID 143565028
2-[4-[2-(fluoroamino)ethyl]phenyl]-N-methylethanamine
CID 155050815
2-[4-(3-methoxypropyl)phenyl]-N-methylethanamine
CID 117108047
ethane;N-methyl-2-[4-(methylaminomethyl)phenyl]ethanamine
CID 145117697
6-(4-ethylphenyl)-N-methylhexan-1-amine
CID 65308799
2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine
CID 116991893
N-methyl-3-(4-methylphenyl)propan-1-amine
CID 10953856
2-[4-(2-fluoropropan-2-yl)phenyl]-N-methylethanamine
CID 84666441
N-methylmethanamine;N-methyl-2-phenylethanamine
CID 22563284
2-[4-(2-butoxyethoxymethyl)phenyl]-N-methylethanamine
CID 105349652
lithium;hydride;N-methyl-2-phenylethanamine
CID 174675590

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite?
The IUPAC name of 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite (CID 138502739) is 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite.
What is the SMILES notation for 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite?
The canonical SMILES for 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite is CNCCc1ccc(CCCSF)cc1.
What is the InChIKey of 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite?
The InChIKey is WYEGIOCYTKHRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-14-9-8-12-6-4-11(5-7-12)3-2-10-15-13/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite?
3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite has a molecular weight of 227.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(methylamino)ethyl]phenyl]propyl thiohypofluorite is sourced from PubChem (CID 138502739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).