4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene

C13H16S — CID 139885459

IUPAC4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene
SMILESCSc1ccc2c(c1C)C=CCCC2
InChIInChI=1S/C13H16S/c1-10-12-7-5-3-4-6-11(12)8-9-13(10)14-2/h5,7-9H,3-4,6H2,1-2H3
InChIKeyQIVGIUGNRJKOIU-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.07
Rot. Bonds1

About 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene

4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 139885459) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene
PubChem CID139885459
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene
SMILESCSc1ccc2c(c1C)C=CCCC2
InChIInChI=1S/C13H16S/c1-10-12-7-5-3-4-6-11(12)8-9-13(10)14-2/h5,7-9H,3-4,6H2,1-2H3
InChIKeyQIVGIUGNRJKOIU-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene (CID 139885459) is 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene is CSc1ccc2c(c1C)C=CCCC2.
What is the InChIKey of 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is QIVGIUGNRJKOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-10-12-7-5-3-4-6-11(12)8-9-13(10)14-2/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene?
4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 204.34 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanyl-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 139885459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).