(4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate

C10H17NO2S — CID 45118574

IUPAC(4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate
SMILESCC(=O)OCCCC(=S)N1CCCC1
InChIInChI=1S/C10H17NO2S/c1-9(12)13-8-4-5-10(14)11-6-2-3-7-11/h2-8H2,1H3
InChIKeyITXYJASFMOKMPB-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.75
Rot. Bonds4

About (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate

(4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate (PubChem CID 45118574) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate.

Molecular Properties

Compound Name(4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate
PubChem CID45118574
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name(4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate
SMILESCC(=O)OCCCC(=S)N1CCCC1
InChIInChI=1S/C10H17NO2S/c1-9(12)13-8-4-5-10(14)11-6-2-3-7-11/h2-8H2,1H3
InChIKeyITXYJASFMOKMPB-UHFFFAOYSA-N
XLogP1.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate?
The IUPAC name of (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate (CID 45118574) is (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate.
What is the SMILES notation for (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate?
The canonical SMILES for (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate is CC(=O)OCCCC(=S)N1CCCC1.
What is the InChIKey of (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate?
The InChIKey is ITXYJASFMOKMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-9(12)13-8-4-5-10(14)11-6-2-3-7-11/h2-8H2,1H3.
What are the key properties of (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate?
(4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate has a molecular weight of 215.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrolidin-1-yl-4-sulfanylidenebutyl) acetate is sourced from PubChem (CID 45118574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).