1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol

C9H12F3NOS — CID 142256495

IUPAC1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol
SMILESCc1cc(CNC(C)S)c(C(F)(F)F)o1
InChIInChI=1S/C9H12F3NOS/c1-5-3-7(4-13-6(2)15)8(14-5)9(10,11)12/h3,6,13,15H,4H2,1-2H3
InChIKeyNETUMUUFJUOBPP-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.97
Rot. Bonds3

About 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol

1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol (PubChem CID 142256495) has the molecular formula C9H12F3NOS and a molecular weight of 239.26 g/mol. Its IUPAC name is 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol.

Molecular Properties

Compound Name1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol
PubChem CID142256495
Molecular FormulaC9H12F3NOS
Molecular Weight239.26 g/mol
Exact Mass239.06
IUPAC Name1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol
SMILESCc1cc(CNC(C)S)c(C(F)(F)F)o1
InChIInChI=1S/C9H12F3NOS/c1-5-3-7(4-13-6(2)15)8(14-5)9(10,11)12/h3,6,13,15H,4H2,1-2H3
InChIKeyNETUMUUFJUOBPP-UHFFFAOYSA-N
XLogP2.97
TPSA25.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dimethylfuran-3-yl)methanamine
CID 2776162
1-(2,5-Dimethylfuran-3-yl)ethan-1-amine
CID 16768211
4-[[5-Methyl-2-(trifluoromethyl)furan-3-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 2738457
N-[(2,5-dimethylfuran-3-yl)methyl]-2,2-dimethylpropanamide
CID 56765534
N-[(2,5-dimethylfuran-3-yl)methyl]cyclopentanecarboxamide
CID 56765536
Butyl[(trimethylfuran-3-yl)methyl]amine
CID 65152933
Methyl ((2,5-dimethylfuran-3-yl)methyl)carbamate
CID 56765532
({1-[(2,5-Dimethyl-3-furyl)methyl]piperidin-4-yl}methyl)amine
CID 71778080
N-((2,5-dimethylfuran-3-yl)methyl)cyclohex-3-enecarboxamide
CID 71796906
N-((2,5-dimethylfuran-3-yl)methyl)-3,3-dimethylbutanamide
CID 56765537
N1-((2,5-dimethylfuran-3-yl)methyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 56765616
[5-Methyl-2-(trifluoromethyl)-3-furyl]methylamine
CID 2779900

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol?
The IUPAC name of 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol (CID 142256495) is 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol.
What is the SMILES notation for 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol?
The canonical SMILES for 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol is Cc1cc(CNC(C)S)c(C(F)(F)F)o1.
What is the InChIKey of 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol?
The InChIKey is NETUMUUFJUOBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NOS/c1-5-3-7(4-13-6(2)15)8(14-5)9(10,11)12/h3,6,13,15H,4H2,1-2H3.
What are the key properties of 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol?
1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol has a molecular weight of 239.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methylamino]ethanethiol is sourced from PubChem (CID 142256495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).