3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one

C11H12O2S — CID 10035968

IUPAC3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one
SMILESCCC(O)C1SC(=O)c2ccccc21
InChIInChI=1S/C11H12O2S/c1-2-9(12)10-7-5-3-4-6-8(7)11(13)14-10/h3-6,9-10,12H,2H2,1H3
InChIKeyRGOOWPJZQKCOAP-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.39
Rot. Bonds2

About 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one

3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one (PubChem CID 10035968) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one.

Molecular Properties

Compound Name3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one
PubChem CID10035968
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one
SMILESCCC(O)C1SC(=O)c2ccccc21
InChIInChI=1S/C11H12O2S/c1-2-9(12)10-7-5-3-4-6-8(7)11(13)14-10/h3-6,9-10,12H,2H2,1H3
InChIKeyRGOOWPJZQKCOAP-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-octyl-3H-2-benzothiophen-1-one
CID 56970905
(1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione
CID 102328231
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
3-benzyl-3H-2-benzothiophen-1-one
CID 56970906
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
CID 11063962
anthracene-9,10-dione;propane
CID 162068050
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 59980382
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
3-butan-2-yl-2,3-dihydroinden-1-one
CID 146549905
3-oxo-1H-2-benzothiophene-1-sulfonamide
CID 154413436
tris(fluoren-9-one);methane;methanol;propane
CID 158940113
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one?
The IUPAC name of 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one (CID 10035968) is 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one.
What is the SMILES notation for 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one?
The canonical SMILES for 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one is CCC(O)C1SC(=O)c2ccccc21.
What is the InChIKey of 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one?
The InChIKey is RGOOWPJZQKCOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-9(12)10-7-5-3-4-6-8(7)11(13)14-10/h3-6,9-10,12H,2H2,1H3.
What are the key properties of 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one?
3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one has a molecular weight of 208.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropyl)-3H-2-benzothiophen-1-one is sourced from PubChem (CID 10035968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).