5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene

C22H14S — CID 58106514

IUPAC5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene
SMILESCc1ccc2c(c1)-c1ccc3c4c(ccc-2c14)-c1cc(C)sc1-3
InChIInChI=1S/C22H14S/c1-11-3-4-13-14-5-6-16-19-10-12(2)23-22(19)17-8-7-15(18(13)9-11)20(14)21(16)17/h3-10H,1-2H3
InChIKeyIXOATUAIJKALNK-UHFFFAOYSA-N
MW310.42 g/mol
LogP6.81
Rot. Bonds

About 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene

5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene (PubChem CID 58106514) has the molecular formula C22H14S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene.

Molecular Properties

Compound Name5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene
PubChem CID58106514
Molecular FormulaC22H14S
Molecular Weight310.42 g/mol
Exact Mass310.08
IUPAC Name5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene
SMILESCc1ccc2c(c1)-c1ccc3c4c(ccc-2c14)-c1cc(C)sc1-3
InChIInChI=1S/C22H14S/c1-11-3-4-13-14-5-6-16-19-10-12(2)23-22(19)17-8-7-15(18(13)9-11)20(14)21(16)17/h3-10H,1-2H3
InChIKeyIXOATUAIJKALNK-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene?
The IUPAC name of 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene (CID 58106514) is 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene.
What is the SMILES notation for 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene?
The canonical SMILES for 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene is Cc1ccc2c(c1)-c1ccc3c4c(ccc-2c14)-c1cc(C)sc1-3.
What is the InChIKey of 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene?
The InChIKey is IXOATUAIJKALNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S/c1-11-3-4-13-14-5-6-16-19-10-12(2)23-22(19)17-8-7-15(18(13)9-11)20(14)21(16)17/h3-10H,1-2H3.
What are the key properties of 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene?
5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene has a molecular weight of 310.42 g/mol, XLogP of 6.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-dimethyl-13-thiahexacyclo[9.8.2.02,7.08,20.012,16.017,21]henicosa-1(20),2(7),3,5,8,10,12(16),14,17(21),18-decaene is sourced from PubChem (CID 58106514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).