1-(diethylamino)ethanethiol;hydrochloride

C6H16ClNS — CID 23617604

IUPAC1-(diethylamino)ethanethiol;hydrochloride
SMILESCCN(CC)C(C)S.Cl
InChIInChI=1S/C6H15NS.ClH/c1-4-7(5-2)6(3)8;/h6,8H,4-5H2,1-3H3;1H
InChIKeyCMBJWSUWPPPZTH-UHFFFAOYSA-N
MW169.72 g/mol
LogP2.03
Rot. Bonds3

About 1-(diethylamino)ethanethiol;hydrochloride

1-(diethylamino)ethanethiol;hydrochloride (PubChem CID 23617604) has the molecular formula C6H16ClNS and a molecular weight of 169.72 g/mol. Its IUPAC name is 1-(diethylamino)ethanethiol;hydrochloride.

Molecular Properties

Compound Name1-(diethylamino)ethanethiol;hydrochloride
PubChem CID23617604
Molecular FormulaC6H16ClNS
Molecular Weight169.72 g/mol
Exact Mass169.07
IUPAC Name1-(diethylamino)ethanethiol;hydrochloride
SMILESCCN(CC)C(C)S.Cl
InChIInChI=1S/C6H15NS.ClH/c1-4-7(5-2)6(3)8;/h6,8H,4-5H2,1-3H3;1H
InChIKeyCMBJWSUWPPPZTH-UHFFFAOYSA-N
XLogP2.03
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.72
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(diethylamino)ethanethiol;hydrochloride 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 1-(diethylamino)ethanethiol;hydrochloride?
The IUPAC name of 1-(diethylamino)ethanethiol;hydrochloride (CID 23617604) is 1-(diethylamino)ethanethiol;hydrochloride.
What is the SMILES notation for 1-(diethylamino)ethanethiol;hydrochloride?
The canonical SMILES for 1-(diethylamino)ethanethiol;hydrochloride is CCN(CC)C(C)S.Cl.
What is the InChIKey of 1-(diethylamino)ethanethiol;hydrochloride?
The InChIKey is CMBJWSUWPPPZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS.ClH/c1-4-7(5-2)6(3)8;/h6,8H,4-5H2,1-3H3;1H.
What are the key properties of 1-(diethylamino)ethanethiol;hydrochloride?
1-(diethylamino)ethanethiol;hydrochloride has a molecular weight of 169.72 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethanethiol;hydrochloride is sourced from PubChem (CID 23617604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).