7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene

C12H16O2S — CID 146581176

IUPAC7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene
SMILESCS(=O)(=O)CC1=CC=C2C=CCCC2C1
InChIInChI=1S/C12H16O2S/c1-15(13,14)9-10-6-7-11-4-2-3-5-12(11)8-10/h2,4,6-7,12H,3,5,8-9H2,1H3
InChIKeyKWXWUADFVJWPFS-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.25
Rot. Bonds2

About 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene

7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene (PubChem CID 146581176) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene.

Molecular Properties

Compound Name7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene
PubChem CID146581176
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene
SMILESCS(=O)(=O)CC1=CC=C2C=CCCC2C1
InChIInChI=1S/C12H16O2S/c1-15(13,14)9-10-6-7-11-4-2-3-5-12(11)8-10/h2,4,6-7,12H,3,5,8-9H2,1H3
InChIKeyKWXWUADFVJWPFS-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene?
The IUPAC name of 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene (CID 146581176) is 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene.
What is the SMILES notation for 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene?
The canonical SMILES for 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene is CS(=O)(=O)CC1=CC=C2C=CCCC2C1.
What is the InChIKey of 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene?
The InChIKey is KWXWUADFVJWPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-15(13,14)9-10-6-7-11-4-2-3-5-12(11)8-10/h2,4,6-7,12H,3,5,8-9H2,1H3.
What are the key properties of 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene?
7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene has a molecular weight of 224.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylsulfonylmethyl)-1,2,8,8a-tetrahydronaphthalene is sourced from PubChem (CID 146581176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).