S-[1-(diethylamino)propyl] ethanethioate

C9H19NOS — CID 87132409

IUPACS-[1-(diethylamino)propyl] ethanethioate
SMILESCCC(SC(C)=O)N(CC)CC
InChIInChI=1S/C9H19NOS/c1-5-9(12-8(4)11)10(6-2)7-3/h9H,5-7H2,1-4H3
InChIKeyLVKCZFWUWFVNNB-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.34
Rot. Bonds5

About S-[1-(diethylamino)propyl] ethanethioate

S-[1-(diethylamino)propyl] ethanethioate (PubChem CID 87132409) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is S-[1-(diethylamino)propyl] ethanethioate.

Molecular Properties

Compound NameS-[1-(diethylamino)propyl] ethanethioate
PubChem CID87132409
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC NameS-[1-(diethylamino)propyl] ethanethioate
SMILESCCC(SC(C)=O)N(CC)CC
InChIInChI=1S/C9H19NOS/c1-5-9(12-8(4)11)10(6-2)7-3/h9H,5-7H2,1-4H3
InChIKeyLVKCZFWUWFVNNB-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N,N-diethylbutan-2-amine;hydroiodide
CID 87971936
(2S)-2-(diethylamino)propanethioic S-acid
CID 129068089
S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
CID 23596792
S-heptan-3-yl ethanethioate
CID 135010806
acetic acid;tetraethylphosphanium
CID 159003626
acetic acid;2-methylbutane
CID 172862544
CID 11557435
CID 11557435
(2R)-2-(diethylamino)-4-methylhexan-3-one
CID 130410399
N-[1-(diethylamino)ethyl]-N-methylacetamide
CID 141054197
N-[2-(diethylamino)propyl]-2-ethylbutanamide
CID 78883396
(2S)-2-(diethylamino)propanoic acid
CID 18664197
acetic acid;bis(butan-2-ol)
CID 139558658

Frequently Asked Questions

What is the IUPAC name of S-[1-(diethylamino)propyl] ethanethioate?
The IUPAC name of S-[1-(diethylamino)propyl] ethanethioate (CID 87132409) is S-[1-(diethylamino)propyl] ethanethioate.
What is the SMILES notation for S-[1-(diethylamino)propyl] ethanethioate?
The canonical SMILES for S-[1-(diethylamino)propyl] ethanethioate is CCC(SC(C)=O)N(CC)CC.
What is the InChIKey of S-[1-(diethylamino)propyl] ethanethioate?
The InChIKey is LVKCZFWUWFVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-5-9(12-8(4)11)10(6-2)7-3/h9H,5-7H2,1-4H3.
What are the key properties of S-[1-(diethylamino)propyl] ethanethioate?
S-[1-(diethylamino)propyl] ethanethioate has a molecular weight of 189.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(diethylamino)propyl] ethanethioate is sourced from PubChem (CID 87132409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).