S-(3-acetyl-1-benzothiophen-2-yl) butanethioate

C14H14O2S2 — CID 163571785

IUPACS-(3-acetyl-1-benzothiophen-2-yl) butanethioate
SMILESCCCC(=O)Sc1sc2ccccc2c1C(C)=O
InChIInChI=1S/C14H14O2S2/c1-3-6-12(16)18-14-13(9(2)15)10-7-4-5-8-11(10)17-14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyFZYYDZWZABSPDS-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.52
Rot. Bonds4

About S-(3-acetyl-1-benzothiophen-2-yl) butanethioate

S-(3-acetyl-1-benzothiophen-2-yl) butanethioate (PubChem CID 163571785) has the molecular formula C14H14O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is S-(3-acetyl-1-benzothiophen-2-yl) butanethioate.

Molecular Properties

Compound NameS-(3-acetyl-1-benzothiophen-2-yl) butanethioate
PubChem CID163571785
Molecular FormulaC14H14O2S2
Molecular Weight278.40 g/mol
Exact Mass278.04
IUPAC NameS-(3-acetyl-1-benzothiophen-2-yl) butanethioate
SMILESCCCC(=O)Sc1sc2ccccc2c1C(C)=O
InChIInChI=1S/C14H14O2S2/c1-3-6-12(16)18-14-13(9(2)15)10-7-4-5-8-11(10)17-14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyFZYYDZWZABSPDS-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-acetyl-1-benzothiophen-2-yl) butanethioate?
The IUPAC name of S-(3-acetyl-1-benzothiophen-2-yl) butanethioate (CID 163571785) is S-(3-acetyl-1-benzothiophen-2-yl) butanethioate.
What is the SMILES notation for S-(3-acetyl-1-benzothiophen-2-yl) butanethioate?
The canonical SMILES for S-(3-acetyl-1-benzothiophen-2-yl) butanethioate is CCCC(=O)Sc1sc2ccccc2c1C(C)=O.
What is the InChIKey of S-(3-acetyl-1-benzothiophen-2-yl) butanethioate?
The InChIKey is FZYYDZWZABSPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S2/c1-3-6-12(16)18-14-13(9(2)15)10-7-4-5-8-11(10)17-14/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of S-(3-acetyl-1-benzothiophen-2-yl) butanethioate?
S-(3-acetyl-1-benzothiophen-2-yl) butanethioate has a molecular weight of 278.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-acetyl-1-benzothiophen-2-yl) butanethioate is sourced from PubChem (CID 163571785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).