N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine

C12H15F2NS — CID 155217665

IUPACN-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine
SMILESC=CCCc1c(F)cc(SNCC)cc1F
InChIInChI=1S/C12H15F2NS/c1-3-5-6-10-11(13)7-9(8-12(10)14)16-15-4-2/h3,7-8,15H,1,4-6H2,2H3
InChIKeyZNURITQQIYTILU-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.70
Rot. Bonds6

About N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine

N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine (PubChem CID 155217665) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine
PubChem CID155217665
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC NameN-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine
SMILESC=CCCc1c(F)cc(SNCC)cc1F
InChIInChI=1S/C12H15F2NS/c1-3-5-6-10-11(13)7-9(8-12(10)14)16-15-4-2/h3,7-8,15H,1,4-6H2,2H3
InChIKeyZNURITQQIYTILU-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine?
The IUPAC name of N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine (CID 155217665) is N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine.
What is the SMILES notation for N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine?
The canonical SMILES for N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine is C=CCCc1c(F)cc(SNCC)cc1F.
What is the InChIKey of N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine?
The InChIKey is ZNURITQQIYTILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c1-3-5-6-10-11(13)7-9(8-12(10)14)16-15-4-2/h3,7-8,15H,1,4-6H2,2H3.
What are the key properties of N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine?
N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine has a molecular weight of 243.32 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-but-3-enyl-3,5-difluorophenyl)sulfanylethanamine is sourced from PubChem (CID 155217665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).