2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one

C21H12OS — CID 2824941

IUPAC2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one
SMILESO=c1c2cccc3cccc(sc4cccc5cccc1c54)c32
InChIInChI=1S/C21H12OS/c22-21-15-9-1-5-13-7-3-11-17(19(13)15)23-18-12-4-8-14-6-2-10-16(21)20(14)18/h1-12H
InChIKeyKWRPBZZNBAKJPA-UHFFFAOYSA-N
MW312.39 g/mol
LogP5.72
Rot. Bonds

About 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one

2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one (PubChem CID 2824941) has the molecular formula C21H12OS and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one.

Molecular Properties

Compound Name2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one
PubChem CID2824941
Molecular FormulaC21H12OS
Molecular Weight312.39 g/mol
Exact Mass312.06
IUPAC Name2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one
SMILESO=c1c2cccc3cccc(sc4cccc5cccc1c54)c32
InChIInChI=1S/C21H12OS/c22-21-15-9-1-5-13-7-3-11-17(19(13)15)23-18-12-4-8-14-6-2-10-16(21)20(14)18/h1-12H
InChIKeyKWRPBZZNBAKJPA-UHFFFAOYSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one?
The IUPAC name of 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one (CID 2824941) is 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one.
What is the SMILES notation for 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one?
The canonical SMILES for 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one is O=c1c2cccc3cccc(sc4cccc5cccc1c54)c32.
What is the InChIKey of 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one?
The InChIKey is KWRPBZZNBAKJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12OS/c22-21-15-9-1-5-13-7-3-11-17(19(13)15)23-18-12-4-8-14-6-2-10-16(21)20(14)18/h1-12H.
What are the key properties of 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one?
2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one has a molecular weight of 312.39 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiapentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaen-12-one is sourced from PubChem (CID 2824941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).