2-[(dimethylamino)methyl]prop-2-ene-1-thiol

C6H13NS — CID 103073233

IUPAC2-[(dimethylamino)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)C
InChIInChI=1S/C6H13NS/c1-6(5-8)4-7(2)3/h8H,1,4-5H2,2-3H3
InChIKeyAKBFGJBQAZCDLC-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.03
Rot. Bonds3

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

2-[(dimethylamino)methyl]prop-2-ene-1-thiol (PubChem CID 103073233) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]prop-2-ene-1-thiol
PubChem CID103073233
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name2-[(dimethylamino)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)C
InChIInChI=1S/C6H13NS/c1-6(5-8)4-7(2)3/h8H,1,4-5H2,2-3H3
InChIKeyAKBFGJBQAZCDLC-UHFFFAOYSA-N
XLogP1.03
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.03
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'}

Analyze 2-[(dimethylamino)methyl]prop-2-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(dimethylamino)methyl]prop-2-ene-1-thiol (CID 103073233) is 2-[(dimethylamino)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(dimethylamino)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(dimethylamino)methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]prop-2-ene-1-thiol?
The InChIKey is AKBFGJBQAZCDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-6(5-8)4-7(2)3/h8H,1,4-5H2,2-3H3.
What are the key properties of 2-[(dimethylamino)methyl]prop-2-ene-1-thiol?
2-[(dimethylamino)methyl]prop-2-ene-1-thiol has a molecular weight of 131.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).