(3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone

C19H12O2S — CID 136703007

IUPAC(3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2cc3ccccc3cc2c1O
InChIInChI=1S/C19H12O2S/c20-17(12-6-2-1-3-7-12)19-18(21)15-10-13-8-4-5-9-14(13)11-16(15)22-19/h1-11,21H
InChIKeyPMGZJTNLQKQUTO-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.99
Rot. Bonds2

About (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone

(3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone (PubChem CID 136703007) has the molecular formula C19H12O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone
PubChem CID136703007
Molecular FormulaC19H12O2S
Molecular Weight304.37 g/mol
Exact Mass304.06
IUPAC Name(3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1sc2cc3ccccc3cc2c1O
InChIInChI=1S/C19H12O2S/c20-17(12-6-2-1-3-7-12)19-18(21)15-10-13-8-4-5-9-14(13)11-16(15)22-19/h1-11,21H
InChIKeyPMGZJTNLQKQUTO-UHFFFAOYSA-N
XLogP4.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

anthracene;diphenylmethanone
CID 87408663
2-benzoyl-3-hydroxythieno[2,3-b]pyridine-5-carboxylic acid
CID 139601052
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
diphenylmethanone
CID 3102
(2-naphthalen-2-yl-4-phenyl-1,3-thiazol-5-yl)-phenylmethanone
CID 147321417
[6-hydroxy-3-(2-methylphenyl)-1-benzothiophen-2-yl]-(4-methoxyphenyl)methanone
CID 67599570
5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]thiophene-2-carboxylic acid
CID 139404172
12,14-dithiahexacyclo[11.11.0.02,11.04,9.015,24.017,22]tetracosa-1(13),2,4,6,8,10,15,17,19,21,23-undecaene
CID 102138832
benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
CID 155239693
[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 140896393
[6-hydroxy-3-[4-(2-hydroxyfuran-3-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404089

Frequently Asked Questions

What is the IUPAC name of (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone?
The IUPAC name of (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone (CID 136703007) is (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone.
What is the SMILES notation for (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone?
The canonical SMILES for (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone is O=C(c1ccccc1)c1sc2cc3ccccc3cc2c1O.
What is the InChIKey of (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone?
The InChIKey is PMGZJTNLQKQUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O2S/c20-17(12-6-2-1-3-7-12)19-18(21)15-10-13-8-4-5-9-14(13)11-16(15)22-19/h1-11,21H.
What are the key properties of (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone?
(3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone has a molecular weight of 304.37 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxybenzo[f][1]benzothiol-2-yl)-phenylmethanone is sourced from PubChem (CID 136703007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).