3-(diethylamino)-3-ethoxypropane-1-thiol

C9H21NOS — CID 151125635

IUPAC3-(diethylamino)-3-ethoxypropane-1-thiol
SMILESCCOC(CCS)N(CC)CC
InChIInChI=1S/C9H21NOS/c1-4-10(5-2)9(7-8-12)11-6-3/h9,12H,4-8H2,1-3H3
InChIKeyMTDCVVFQBPHPGT-UHFFFAOYSA-N
MW191.34 g/mol
LogP2.01
Rot. Bonds7

About 3-(diethylamino)-3-ethoxypropane-1-thiol

3-(diethylamino)-3-ethoxypropane-1-thiol (PubChem CID 151125635) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is 3-(diethylamino)-3-ethoxypropane-1-thiol.

Molecular Properties

Compound Name3-(diethylamino)-3-ethoxypropane-1-thiol
PubChem CID151125635
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name3-(diethylamino)-3-ethoxypropane-1-thiol
SMILESCCOC(CCS)N(CC)CC
InChIInChI=1S/C9H21NOS/c1-4-10(5-2)9(7-8-12)11-6-3/h9,12H,4-8H2,1-3H3
InChIKeyMTDCVVFQBPHPGT-UHFFFAOYSA-N
XLogP2.01
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 52.01
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Bis(2-ethoxyethyl)-methyl-(3-sulfanylpropyl)azanium
CID 58288560
Methyl-bis(2-propoxyethyl)-(3-sulfanylpropyl)azanium
CID 58288561
3-[Bis(2-ethoxyethyl)amino]propane-1-thiol
CID 82966554
Bis(2-ethoxyethyl)-methyl-(3-sulfanylpropyl)azanium chloride
CID 87315523
3-[2-(Diethylamino)ethoxy]propane-1-thiol
CID 87914052
1-(1-Piperidin-1-ylethoxy)ethanethiol
CID 88154961
3-[Bis(2-propoxyethyl)amino]propane-1-thiol
CID 89164513
1-[2-(Diethylamino)ethoxy]propane-1-thiol
CID 140216788
1-[2-(Dipropylamino)ethoxy]butane-1-thiol
CID 141295776
1-[2-(Dipropylamino)ethoxy]ethanethiol
CID 142712929
1-[2-(Dibutylamino)ethoxy]ethanethiol
CID 142712931
1-(3-Pyrrolidin-1-ylpropoxy)ethanethiol
CID 147910064

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-3-ethoxypropane-1-thiol?
The IUPAC name of 3-(diethylamino)-3-ethoxypropane-1-thiol (CID 151125635) is 3-(diethylamino)-3-ethoxypropane-1-thiol.
What is the SMILES notation for 3-(diethylamino)-3-ethoxypropane-1-thiol?
The canonical SMILES for 3-(diethylamino)-3-ethoxypropane-1-thiol is CCOC(CCS)N(CC)CC.
What is the InChIKey of 3-(diethylamino)-3-ethoxypropane-1-thiol?
The InChIKey is MTDCVVFQBPHPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-4-10(5-2)9(7-8-12)11-6-3/h9,12H,4-8H2,1-3H3.
What are the key properties of 3-(diethylamino)-3-ethoxypropane-1-thiol?
3-(diethylamino)-3-ethoxypropane-1-thiol has a molecular weight of 191.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-3-ethoxypropane-1-thiol is sourced from PubChem (CID 151125635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).