2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol

C13H34N2S3 — CID 161234762

IUPAC2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol
SMILESCCCS.CCN(CC)CCS.CN(C)CCS
InChIInChI=1S/C6H15NS.C4H11NS.C3H8S/c1-3-7(4-2)5-6-8;1-5(2)3-4-6;1-2-3-4/h8H,3-6H2,1-2H3;6H,3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyUZFNIFADJLDQNJ-UHFFFAOYSA-N
MW314.63 g/mol
LogP3.06
Rot. Bonds7

About 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol

2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol (PubChem CID 161234762) has the molecular formula C13H34N2S3 and a molecular weight of 314.63 g/mol. Its IUPAC name is 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol.

Molecular Properties

Compound Name2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol
PubChem CID161234762
Molecular FormulaC13H34N2S3
Molecular Weight314.63 g/mol
Exact Mass314.19
IUPAC Name2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol
SMILESCCCS.CCN(CC)CCS.CN(C)CCS
InChIInChI=1S/C6H15NS.C4H11NS.C3H8S/c1-3-7(4-2)5-6-8;1-5(2)3-4-6;1-2-3-4/h8H,3-6H2,1-2H3;6H,3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyUZFNIFADJLDQNJ-UHFFFAOYSA-N
XLogP3.06
TPSA6.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.63
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-(2-dipropylamino)ethanethiol
CID 79922
Tetraethylcystamine
CID 30986
Triethylamine, 2,2'''-dithiobis-, hydrochloride
CID 458630
Dithiobischoline
CID 82679
2,2'-Dithiobis(N,N-dimethylethanamine)
CID 28485
Bis(diisopropylaminoethyl)disulfide
CID 47609
Ammonium, dithiodiethylenebis(diethylmethyl-, diiodide
CID 45761
N,N-Bis(2-mercaptoethyl)-N',N'-diethylethylenediamine
CID 449880
Ethanethiol, 2,2'-[1,2-ethanediylbis(methylimino)]bis-
CID 5250841
Ethanethiol, 2,2'-[1,3-propanediylbis(methylimino)]bis-
CID 5255871
2-[Butyl(2-sulfanylethyl)amino]ethanethiol
CID 15911424
3,3'-Disulfanediylbis(n,n-dimethylpropan-1-amine)
CID 247776

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol?
The IUPAC name of 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol (CID 161234762) is 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol.
What is the SMILES notation for 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol?
The canonical SMILES for 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol is CCCS.CCN(CC)CCS.CN(C)CCS.
What is the InChIKey of 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol?
The InChIKey is UZFNIFADJLDQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS.C4H11NS.C3H8S/c1-3-7(4-2)5-6-8;1-5(2)3-4-6;1-2-3-4/h8H,3-6H2,1-2H3;6H,3-4H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol?
2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol has a molecular weight of 314.63 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethanethiol;2-(dimethylamino)ethanethiol;propane-1-thiol is sourced from PubChem (CID 161234762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).