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

C9H19NS — CID 103073278

IUPAC2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC(C)C
InChIInChI=1S/C9H19NS/c1-8(2)5-10(4)6-9(3)7-11/h8,11H,3,5-7H2,1-2,4H3
InChIKeyGBBVELXGQWAGTQ-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.06
Rot. Bonds5

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

2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073278) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073278
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)CC(C)C
InChIInChI=1S/C9H19NS/c1-8(2)5-10(4)6-9(3)7-11/h8,11H,3,5-7H2,1-2,4H3
InChIKeyGBBVELXGQWAGTQ-UHFFFAOYSA-N
XLogP2.06
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol (CID 103073278) is 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)CC(C)C.
What is the InChIKey of 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is GBBVELXGQWAGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-8(2)5-10(4)6-9(3)7-11/h8,11H,3,5-7H2,1-2,4H3.
What are the key properties of 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 173.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).