2-(diethylaminomethyl)prop-2-ene-1-thiol

C8H17NS — CID 103073208

IUPAC2-(diethylaminomethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC)CC
InChIInChI=1S/C8H17NS/c1-4-9(5-2)6-8(3)7-10/h10H,3-7H2,1-2H3
InChIKeyNZNVVBLIRVOTON-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.81
Rot. Bonds5

About 2-(diethylaminomethyl)prop-2-ene-1-thiol

2-(diethylaminomethyl)prop-2-ene-1-thiol (PubChem CID 103073208) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2-(diethylaminomethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(diethylaminomethyl)prop-2-ene-1-thiol
PubChem CID103073208
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2-(diethylaminomethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC)CC
InChIInChI=1S/C8H17NS/c1-4-9(5-2)6-8(3)7-10/h10H,3-7H2,1-2H3
InChIKeyNZNVVBLIRVOTON-UHFFFAOYSA-N
XLogP1.81
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.81
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

2-[[ethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073267
3-[ethyl-[2-(sulfanylmethyl)prop-2-enyl]amino]propanenitrile
CID 103073412
2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
CID 103073354
2-[[butyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073241
2-[methyl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol
CID 103073312
2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol
CID 103073391
2-[pentan-3-yl-[2-(sulfanylmethyl)prop-2-enyl]amino]ethanol
CID 103073427
2-[[cyclopropyl(propyl)amino]methyl]prop-2-ene-1-thiol
CID 103073276
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073536
N,N-diethylethanamine;ethene
CID 90857968
2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073352
2-[[cyclopentylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073172

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(diethylaminomethyl)prop-2-ene-1-thiol (CID 103073208) is 2-(diethylaminomethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(diethylaminomethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(diethylaminomethyl)prop-2-ene-1-thiol is C=C(CS)CN(CC)CC.
What is the InChIKey of 2-(diethylaminomethyl)prop-2-ene-1-thiol?
The InChIKey is NZNVVBLIRVOTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-4-9(5-2)6-8(3)7-10/h10H,3-7H2,1-2H3.
What are the key properties of 2-(diethylaminomethyl)prop-2-ene-1-thiol?
2-(diethylaminomethyl)prop-2-ene-1-thiol has a molecular weight of 159.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 103073208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).