16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde

C17H8O2S3 — CID 130242570

IUPAC16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)sc1c2sc2c3ccc(O)cc3sc21
InChIInChI=1S/C17H8O2S3/c18-7-8-1-3-10-12(5-8)20-16-14(10)22-15-11-4-2-9(19)6-13(11)21-17(15)16/h1-7,19H
InChIKeyCDPKSSGXIYJKJB-UHFFFAOYSA-N
MW340.45 g/mol
LogP6.00
Rot. Bonds1

About 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde

16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde (PubChem CID 130242570) has the molecular formula C17H8O2S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde.

Molecular Properties

Compound Name16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
PubChem CID130242570
Molecular FormulaC17H8O2S3
Molecular Weight340.45 g/mol
Exact Mass339.97
IUPAC Name16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)sc1c2sc2c3ccc(O)cc3sc21
InChIInChI=1S/C17H8O2S3/c18-7-8-1-3-10-12(5-8)20-16-14(10)22-15-11-4-2-9(19)6-13(11)21-17(15)16/h1-7,19H
InChIKeyCDPKSSGXIYJKJB-UHFFFAOYSA-N
XLogP6.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805636
6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131196551
6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122804
3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053
4-methyldibenzothiophene-3,7-diol
CID 170104064
6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130961260
3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131000569
2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115073051
4-hydroxybenzaldehyde;propan-2-ol
CID 18939132
1,4-dioxane;6-hydroxynaphthalene-2-carbaldehyde
CID 88868066
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde?
The IUPAC name of 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde (CID 130242570) is 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde.
What is the SMILES notation for 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde?
The canonical SMILES for 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde is O=Cc1ccc2c(c1)sc1c2sc2c3ccc(O)cc3sc21.
What is the InChIKey of 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde?
The InChIKey is CDPKSSGXIYJKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8O2S3/c18-7-8-1-3-10-12(5-8)20-16-14(10)22-15-11-4-2-9(19)6-13(11)21-17(15)16/h1-7,19H.
What are the key properties of 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde?
16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde has a molecular weight of 340.45 g/mol, XLogP of 6.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde is sourced from PubChem (CID 130242570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).