1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one

C18H20OS — CID 11173641

IUPAC1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one
SMILESCc1cc(C)c2c(c1)-c1sc(C(=O)C(C)C)cc1CC2
InChIInChI=1S/C18H20OS/c1-10(2)17(19)16-9-13-5-6-14-12(4)7-11(3)8-15(14)18(13)20-16/h7-10H,5-6H2,1-4H3
InChIKeyYQCSSNDWILOSSR-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.97
Rot. Bonds2

About 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one

1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one (PubChem CID 11173641) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one
PubChem CID11173641
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one
SMILESCc1cc(C)c2c(c1)-c1sc(C(=O)C(C)C)cc1CC2
InChIInChI=1S/C18H20OS/c1-10(2)17(19)16-9-13-5-6-14-12(4)7-11(3)8-15(14)18(13)20-16/h7-10H,5-6H2,1-4H3
InChIKeyYQCSSNDWILOSSR-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one (CID 11173641) is 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one is Cc1cc(C)c2c(c1)-c1sc(C(=O)C(C)C)cc1CC2.
What is the InChIKey of 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one?
The InChIKey is YQCSSNDWILOSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-10(2)17(19)16-9-13-5-6-14-12(4)7-11(3)8-15(14)18(13)20-16/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one?
1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one has a molecular weight of 284.42 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dimethyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 11173641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).