6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene

C19H12S2 — CID 118333927

IUPAC6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
SMILESCc1ccc2c(c1)sc1c3cc4ccccc4cc3sc21
InChIInChI=1S/C19H12S2/c1-11-6-7-14-16(8-11)20-19-15-9-12-4-2-3-5-13(12)10-17(15)21-18(14)19/h2-10H,1H3
InChIKeyAQLHEFQDTUQUNE-UHFFFAOYSA-N
MW304.44 g/mol
LogP6.73
Rot. Bonds

About 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene

6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene (PubChem CID 118333927) has the molecular formula C19H12S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene.

Molecular Properties

Compound Name6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
PubChem CID118333927
Molecular FormulaC19H12S2
Molecular Weight304.44 g/mol
Exact Mass304.04
IUPAC Name6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
SMILESCc1ccc2c(c1)sc1c3cc4ccccc4cc3sc21
InChIInChI=1S/C19H12S2/c1-11-6-7-14-16(8-11)20-19-15-9-12-4-2-3-5-13(12)10-17(15)21-18(14)19/h2-10H,1H3
InChIKeyAQLHEFQDTUQUNE-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene?
The IUPAC name of 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene (CID 118333927) is 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene.
What is the SMILES notation for 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene?
The canonical SMILES for 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene is Cc1ccc2c(c1)sc1c3cc4ccccc4cc3sc21.
What is the InChIKey of 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene?
The InChIKey is AQLHEFQDTUQUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12S2/c1-11-6-7-14-16(8-11)20-19-15-9-12-4-2-3-5-13(12)10-17(15)21-18(14)19/h2-10H,1H3.
What are the key properties of 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene?
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene has a molecular weight of 304.44 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene is sourced from PubChem (CID 118333927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).