(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol

C9H10O3S — CID 119056929

IUPAC(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol
SMILESO=S1(=O)CC(CO)c2ccccc21
InChIInChI=1S/C9H10O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-4,7,10H,5-6H2
InChIKeyMQZQIYKINZKSNS-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.55
Rot. Bonds1

About (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol

(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol (PubChem CID 119056929) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol
PubChem CID119056929
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol
SMILESO=S1(=O)CC(CO)c2ccccc21
InChIInChI=1S/C9H10O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-4,7,10H,5-6H2
InChIKeyMQZQIYKINZKSNS-UHFFFAOYSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
(2-Phenyl-2,3-dihydro-1-benzothiophen-3-yl)methanol
CID 457216
(3S,4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11717697
2-(1,1-Dioxo-2,3-dihydro-1lambda6-benzothiophen-3-yl)acetic acid
CID 21618467
2-[4-(Methylsulfonyl)phenyl]-1-ethanol
CID 22988427
1,1-Dioxo-2,3-dihydro-1lambda6-benzothiophene-3-carboxylic acid
CID 43523000
6-(Hydroxymethyl)-2,3-dihydro-1lambda6-benzothiophene-1,1-dione
CID 57072084
2-(Benzenesulfonyl)-2-phenylethanol
CID 90078990
(2,3-Dihydro-1-benzothiophen-3-yl)methanol
CID 79212252
3-(4-Fluoro-2-methanesulfonyl-phenyl)-propan-1-ol
CID 58126879

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol?
The IUPAC name of (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol (CID 119056929) is (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol.
What is the SMILES notation for (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol?
The canonical SMILES for (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol is O=S1(=O)CC(CO)c2ccccc21.
What is the InChIKey of (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol?
The InChIKey is MQZQIYKINZKSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c10-5-7-6-13(11,12)9-4-2-1-3-8(7)9/h1-4,7,10H,5-6H2.
What are the key properties of (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol?
(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol has a molecular weight of 198.24 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)methanol is sourced from PubChem (CID 119056929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).