S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate

C13H14O4S — CID 22376747

IUPACS-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O4S/c1-9(15)18-7-11(6-14)4-10-2-3-12-13(5-10)17-8-16-12/h2-3,5-6,11H,4,7-8H2,1H3
InChIKeyIUBUGXHXTNDNHN-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.05
Rot. Bonds5

About S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate

S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate (PubChem CID 22376747) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate
PubChem CID22376747
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC NameS-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O4S/c1-9(15)18-7-11(6-14)4-10-2-3-12-13(5-10)17-8-16-12/h2-3,5-6,11H,4,7-8H2,1H3
InChIKeyIUBUGXHXTNDNHN-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal
CID 174832405
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
CID 23250622
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one
CID 73153081
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639

Frequently Asked Questions

What is the IUPAC name of S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate (CID 22376747) is S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate is CC(=O)SCC(C=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate?
The InChIKey is IUBUGXHXTNDNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9(15)18-7-11(6-14)4-10-2-3-12-13(5-10)17-8-16-12/h2-3,5-6,11H,4,7-8H2,1H3.
What are the key properties of S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate?
S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate has a molecular weight of 266.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 22376747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).