6-propoxy-3H-2-benzothiophen-1-one

C11H12O2S — CID 13370347

IUPAC6-propoxy-3H-2-benzothiophen-1-one
SMILESCCCOc1ccc2c(c1)C(=O)SC2
InChIInChI=1S/C11H12O2S/c1-2-5-13-9-4-3-8-7-14-11(12)10(8)6-9/h3-4,6H,2,5,7H2,1H3
InChIKeyFTUDOLVLYJVUKA-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.86
Rot. Bonds3

About 6-propoxy-3H-2-benzothiophen-1-one

6-propoxy-3H-2-benzothiophen-1-one (PubChem CID 13370347) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 6-propoxy-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name6-propoxy-3H-2-benzothiophen-1-one
PubChem CID13370347
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name6-propoxy-3H-2-benzothiophen-1-one
SMILESCCCOc1ccc2c(c1)C(=O)SC2
InChIInChI=1S/C11H12O2S/c1-2-5-13-9-4-3-8-7-14-11(12)10(8)6-9/h3-4,6H,2,5,7H2,1H3
InChIKeyFTUDOLVLYJVUKA-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.86
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

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CID 139672196
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6-butoxy-3H-2-benzofuran-1-one
CID 70217112
2-[2-(dimethylamino)ethoxy]-6H-benzo[c][1]benzothiepin-11-one
CID 1201730
3-methyl-6-propoxy-2,3-dihydroinden-1-one
CID 63820814
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
2-propoxy-9H-thioxanthene 10-oxide
CID 67057427
7-butoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 145310441
1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one
CID 123455144
1-phenyl-7-propoxy-3,4-dihydroisoquinolin-3-ol
CID 70479782
1,2-dimethyl-4-propoxybenzene
CID 23549082
(2-phenyl-4-propoxyphenyl)methanol
CID 134112799

Frequently Asked Questions

What is the IUPAC name of 6-propoxy-3H-2-benzothiophen-1-one?
The IUPAC name of 6-propoxy-3H-2-benzothiophen-1-one (CID 13370347) is 6-propoxy-3H-2-benzothiophen-1-one.
What is the SMILES notation for 6-propoxy-3H-2-benzothiophen-1-one?
The canonical SMILES for 6-propoxy-3H-2-benzothiophen-1-one is CCCOc1ccc2c(c1)C(=O)SC2.
What is the InChIKey of 6-propoxy-3H-2-benzothiophen-1-one?
The InChIKey is FTUDOLVLYJVUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-5-13-9-4-3-8-7-14-11(12)10(8)6-9/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 6-propoxy-3H-2-benzothiophen-1-one?
6-propoxy-3H-2-benzothiophen-1-one has a molecular weight of 208.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propoxy-3H-2-benzothiophen-1-one is sourced from PubChem (CID 13370347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).