1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine

C7H13F2NS — CID 162602678

IUPAC1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine
SMILESC=S(C)NCC1CC(F)(F)C1
InChIInChI=1S/C7H13F2NS/c1-11(2)10-5-6-3-7(8,9)4-6/h6,10H,1,3-5H2,2H3
InChIKeyYBNQJJYZLAZUDM-UHFFFAOYSA-N
MW181.25 g/mol
LogP1.87
Rot. Bonds3

About 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine

1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine (PubChem CID 162602678) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine
PubChem CID162602678
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine
SMILESC=S(C)NCC1CC(F)(F)C1
InChIInChI=1S/C7H13F2NS/c1-11(2)10-5-6-3-7(8,9)4-6/h6,10H,1,3-5H2,2H3
InChIKeyYBNQJJYZLAZUDM-UHFFFAOYSA-N
XLogP1.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.87
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 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine (CID 162602678) is 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine is C=S(C)NCC1CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine?
The InChIKey is YBNQJJYZLAZUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-11(2)10-5-6-3-7(8,9)4-6/h6,10H,1,3-5H2,2H3.
What are the key properties of 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine?
1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine has a molecular weight of 181.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-N-[methyl(methylidene)-λ4-sulfanyl]methanamine is sourced from PubChem (CID 162602678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).