1-(diethylaminosulfanyl)ethanethiol

C6H15NS2 — CID 130247026

IUPAC1-(diethylaminosulfanyl)ethanethiol
SMILESCCN(CC)SC(C)S
InChIInChI=1S/C6H15NS2/c1-4-7(5-2)9-6(3)8/h6,8H,4-5H2,1-3H3
InChIKeyKJWGDNSYGKXJEQ-UHFFFAOYSA-N
MW165.33 g/mol
LogP2.25
Rot. Bonds4

About 1-(diethylaminosulfanyl)ethanethiol

1-(diethylaminosulfanyl)ethanethiol (PubChem CID 130247026) has the molecular formula C6H15NS2 and a molecular weight of 165.33 g/mol. Its IUPAC name is 1-(diethylaminosulfanyl)ethanethiol.

Molecular Properties

Compound Name1-(diethylaminosulfanyl)ethanethiol
PubChem CID130247026
Molecular FormulaC6H15NS2
Molecular Weight165.33 g/mol
Exact Mass165.06
IUPAC Name1-(diethylaminosulfanyl)ethanethiol
SMILESCCN(CC)SC(C)S
InChIInChI=1S/C6H15NS2/c1-4-7(5-2)9-6(3)8/h6,8H,4-5H2,1-3H3
InChIKeyKJWGDNSYGKXJEQ-UHFFFAOYSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(diethylaminosulfanyl)ethanethiol with MolForge

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

Launch Full Analysis

Related Compounds

ethane;N-ethyl-N-methylsulfanylethanamine
CID 143371235
1-(diethylamino)ethanethiol;hydrochloride
CID 23617604
N-(disulfanyl)-N-ethylethanamine
CID 129302032
1-(1-sulfanylethylsulfanyl)propane-1-thiol
CID 139489732
(2R)-1-[ethyl(methyl)amino]propane-2-thiol
CID 134269969
N-[1-(dipropylamino)sulfanylethylsulfanyl]-N-propylpropan-1-amine
CID 130411545
butane;N-(diethylaminodisulfanyl)-N-ethylethanamine;hydrochloride
CID 21146152
CID 59960431
CID 59960431
N,N-dimethylethanamine;2-methylpropane
CID 145274023
N-ethyl-N-[[ethyl(propan-2-yl)amino]disulfanyl]propan-2-amine
CID 130247253
(2S)-2-(diethylamino)propane-1-thiol
CID 14154785
N-(chloromethylsulfanyl)-N-ethylethanamine
CID 12607780

Frequently Asked Questions

What is the IUPAC name of 1-(diethylaminosulfanyl)ethanethiol?
The IUPAC name of 1-(diethylaminosulfanyl)ethanethiol (CID 130247026) is 1-(diethylaminosulfanyl)ethanethiol.
What is the SMILES notation for 1-(diethylaminosulfanyl)ethanethiol?
The canonical SMILES for 1-(diethylaminosulfanyl)ethanethiol is CCN(CC)SC(C)S.
What is the InChIKey of 1-(diethylaminosulfanyl)ethanethiol?
The InChIKey is KJWGDNSYGKXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS2/c1-4-7(5-2)9-6(3)8/h6,8H,4-5H2,1-3H3.
What are the key properties of 1-(diethylaminosulfanyl)ethanethiol?
1-(diethylaminosulfanyl)ethanethiol has a molecular weight of 165.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylaminosulfanyl)ethanethiol is sourced from PubChem (CID 130247026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).