S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate

C8H15NOS — CID 142141198

IUPACS-(1,5-dimethylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(C)N(C)C1
InChIInChI=1S/C8H15NOS/c1-6-4-8(5-9(6)3)11-7(2)10/h6,8H,4-5H2,1-3H3
InChIKeyLXKJDIQMDSZQSJ-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.36
Rot. Bonds1

About S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate

S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate (PubChem CID 142141198) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1,5-dimethylpyrrolidin-3-yl) ethanethioate
PubChem CID142141198
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC NameS-(1,5-dimethylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(C)N(C)C1
InChIInChI=1S/C8H15NOS/c1-6-4-8(5-9(6)3)11-7(2)10/h6,8H,4-5H2,1-3H3
InChIKeyLXKJDIQMDSZQSJ-UHFFFAOYSA-N
XLogP1.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetylsulfanylazetidine-1-sulfinate
CID 90709049
1-(1,2,5-trimethylpiperidin-4-yl)ethanone
CID 45086487
S-(1-methylpiperidin-3-yl) ethanethioate
CID 102537393
S-cyclobutyl ethanethioate
CID 91113271
(3S,5S)-1,5-dimethylpyrrolidin-3-ol
CID 59896080
1-(1-methyl-4-methylsulfanylpyrrolidin-2-yl)ethanone
CID 20660431
(2S)-1,2,4-trimethylpyrrolidine
CID 59864868
(2R,4R,5S)-1,2,5-trimethylpiperidin-4-ol
CID 98394541
S-pyrazolidin-4-yl ethanethioate
CID 14796719
N-(1,5-dimethylpyrrolidin-3-yl)pyrrolidine-1-carboxamide
CID 53424206
tert-butyl 2-[(1,5-dimethylpyrrolidin-3-yl)amino]acetate
CID 81467364
S-(3,3-dideuteriocyclobutyl) ethanethioate
CID 168956723

Frequently Asked Questions

What is the IUPAC name of S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate?
The IUPAC name of S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate (CID 142141198) is S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate?
The canonical SMILES for S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate is CC(=O)SC1CC(C)N(C)C1.
What is the InChIKey of S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate?
The InChIKey is LXKJDIQMDSZQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-6-4-8(5-9(6)3)11-7(2)10/h6,8H,4-5H2,1-3H3.
What are the key properties of S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate?
S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate has a molecular weight of 173.28 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,5-dimethylpyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 142141198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).