13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione

C21H12OS — CID 12588753

IUPAC13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione
SMILESS=c1c2cc3ccccc3cc2oc2ccc3ccccc3c12
InChIInChI=1S/C21H12OS/c23-21-17-11-14-6-1-2-7-15(14)12-19(17)22-18-10-9-13-5-3-4-8-16(13)20(18)21/h1-12H
InChIKeyYNXOCNJBJGRLPT-UHFFFAOYSA-N
MW312.39 g/mol
LogP6.62
Rot. Bonds

About 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione

13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione (PubChem CID 12588753) has the molecular formula C21H12OS and a molecular weight of 312.39 g/mol. Its IUPAC name is 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione.

Molecular Properties

Compound Name13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione
PubChem CID12588753
Molecular FormulaC21H12OS
Molecular Weight312.39 g/mol
Exact Mass312.06
IUPAC Name13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione
SMILESS=c1c2cc3ccccc3cc2oc2ccc3ccccc3c12
InChIInChI=1S/C21H12OS/c23-21-17-11-14-6-1-2-7-15(14)12-19(17)22-18-10-9-13-5-3-4-8-16(13)20(18)21/h1-12H
InChIKeyYNXOCNJBJGRLPT-UHFFFAOYSA-N
XLogP6.62
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione 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

ethane;naphtho[2,1-b][1]benzofuran;naphtho[2,3-b][1]benzofuran
CID 142369862
12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118151066
2-(10-benzo[c]phenanthren-5-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433761
anthra[2,1-b][1]benzofuran
CID 59403890
11-benzo[a]anthracen-2-ylnaphtho[2,1-b][1]benzofuran
CID 177072140
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
CID 176729847
7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155318564
11-anthracen-9-ylnaphtho[2,1-b][1]benzofuran
CID 170209534
2-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-7-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)naphtho[7,6-b][1]benzofuran-7-yl]naphtho[2,3-b][1]benzofuran
CID 174184732
9-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166918306
14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-11-amine
CID 175749533
9-fluorobenzo[a]xanthen-12-one
CID 135193713

Frequently Asked Questions

What is the IUPAC name of 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione?
The IUPAC name of 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione (CID 12588753) is 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione.
What is the SMILES notation for 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione?
The canonical SMILES for 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione is S=c1c2cc3ccccc3cc2oc2ccc3ccccc3c12.
What is the InChIKey of 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione?
The InChIKey is YNXOCNJBJGRLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12OS/c23-21-17-11-14-6-1-2-7-15(14)12-19(17)22-18-10-9-13-5-3-4-8-16(13)20(18)21/h1-12H.
What are the key properties of 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione?
13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione has a molecular weight of 312.39 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene-2-thione is sourced from PubChem (CID 12588753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).