17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene

C21H14S — CID 89117299

IUPAC17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
SMILESCc1ccc2c(ccc3c2ccc2sc4ccccc4c23)c1
InChIInChI=1S/C21H14S/c1-13-6-8-15-14(12-13)7-9-17-16(15)10-11-20-21(17)18-4-2-3-5-19(18)22-20/h2-12H,1H3
InChIKeyGFOMEBUGRLJVCN-UHFFFAOYSA-N
MW298.41 g/mol
LogP6.67
Rot. Bonds

About 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene

17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene (PubChem CID 89117299) has the molecular formula C21H14S and a molecular weight of 298.41 g/mol. Its IUPAC name is 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene.

Molecular Properties

Compound Name17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
PubChem CID89117299
Molecular FormulaC21H14S
Molecular Weight298.41 g/mol
Exact Mass298.08
IUPAC Name17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
SMILESCc1ccc2c(ccc3c2ccc2sc4ccccc4c23)c1
InChIInChI=1S/C21H14S/c1-13-6-8-15-14(12-13)7-9-17-16(15)10-11-20-21(17)18-4-2-3-5-19(18)22-20/h2-12H,1H3
InChIKeyGFOMEBUGRLJVCN-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.41
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The IUPAC name of 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene (CID 89117299) is 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene.
What is the SMILES notation for 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The canonical SMILES for 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene is Cc1ccc2c(ccc3c2ccc2sc4ccccc4c23)c1.
What is the InChIKey of 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
The InChIKey is GFOMEBUGRLJVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14S/c1-13-6-8-15-14(12-13)7-9-17-16(15)10-11-20-21(17)18-4-2-3-5-19(18)22-20/h2-12H,1H3.
What are the key properties of 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene?
17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene has a molecular weight of 298.41 g/mol, XLogP of 6.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene is sourced from PubChem (CID 89117299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).