8-methylsulfanyl-1,2,11,12-tetrahydrochrysene

C19H18S — CID 174806842

IUPAC8-methylsulfanyl-1,2,11,12-tetrahydrochrysene
SMILESCSc1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3
InChIInChI=1S/C19H18S/c1-20-15-8-11-17-14(12-15)7-10-18-16-5-3-2-4-13(16)6-9-19(17)18/h3,5,7-8,10-12H,2,4,6,9H2,1H3
InChIKeyBRLPFMBLLXRJHB-UHFFFAOYSA-N
MW278.42 g/mol
LogP5.61
Rot. Bonds1

About 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene

8-methylsulfanyl-1,2,11,12-tetrahydrochrysene (PubChem CID 174806842) has the molecular formula C19H18S and a molecular weight of 278.42 g/mol. Its IUPAC name is 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Name8-methylsulfanyl-1,2,11,12-tetrahydrochrysene
PubChem CID174806842
Molecular FormulaC19H18S
Molecular Weight278.42 g/mol
Exact Mass278.11
IUPAC Name8-methylsulfanyl-1,2,11,12-tetrahydrochrysene
SMILESCSc1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3
InChIInChI=1S/C19H18S/c1-20-15-8-11-17-14(12-15)7-10-18-16-5-3-2-4-13(16)6-9-19(17)18/h3,5,7-8,10-12H,2,4,6,9H2,1H3
InChIKeyBRLPFMBLLXRJHB-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.42
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene?
The IUPAC name of 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene (CID 174806842) is 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene?
The canonical SMILES for 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene is CSc1ccc2c3c(ccc2c1)C1=C(CCC=C1)CC3.
What is the InChIKey of 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene?
The InChIKey is BRLPFMBLLXRJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18S/c1-20-15-8-11-17-14(12-15)7-10-18-16-5-3-2-4-13(16)6-9-19(17)18/h3,5,7-8,10-12H,2,4,6,9H2,1H3.
What are the key properties of 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene?
8-methylsulfanyl-1,2,11,12-tetrahydrochrysene has a molecular weight of 278.42 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174806842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).