2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol

C7H13F2NS — CID 103073550

IUPAC2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC(F)F
InChIInChI=1S/C7H13F2NS/c1-6(5-11)3-10(2)4-7(8)9/h7,11H,1,3-5H2,2H3
InChIKeyQCHHZPLVVIYCDT-UHFFFAOYSA-N
MW181.25 g/mol
LogP1.67
Rot. Bonds5

About 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol

2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073550) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073550
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC(F)F
InChIInChI=1S/C7H13F2NS/c1-6(5-11)3-10(2)4-7(8)9/h7,11H,1,3-5H2,2H3
InChIKeyQCHHZPLVVIYCDT-UHFFFAOYSA-N
XLogP1.67
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-(2,2,2-trifluoroethylsulfanyl)-2,5-dihydropyrrole
CID 153379954
4-[Methyl(3,3,3-trifluoropropyl)amino]but-2-ene-1-thiol
CID 80017022
2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073309
2-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073352
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073353
2-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073355
2-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073357
2-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]prop-2-ene-1-thiol
CID 103073482
2-[(3,3-Difluoropyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
CID 131142913
(E)-3-[ethyl(methyl)amino]-2-methylprop-1-ene-1-thiol
CID 89224851
2-[(Dimethylamino)methyl]prop-2-ene-1-thiol
CID 103073233
2-[[Ethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073267

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol (CID 103073550) is 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CC(F)F.
What is the InChIKey of 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is QCHHZPLVVIYCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-6(5-11)3-10(2)4-7(8)9/h7,11H,1,3-5H2,2H3.
What are the key properties of 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol?
2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 181.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoroethyl(methyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).