1-methyl-4-methylsulfanylnaphthalene

C12H12S — CID 59596773

IUPAC1-methyl-4-methylsulfanylnaphthalene
SMILESCSc1ccc(C)c2ccccc12
InChIInChI=1S/C12H12S/c1-9-7-8-12(13-2)11-6-4-3-5-10(9)11/h3-8H,1-2H3
InChIKeyPKYYEBIXSORDNK-UHFFFAOYSA-N
MW188.29 g/mol
LogP3.87
Rot. Bonds1

About 1-methyl-4-methylsulfanylnaphthalene

1-methyl-4-methylsulfanylnaphthalene (PubChem CID 59596773) has the molecular formula C12H12S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-methyl-4-methylsulfanylnaphthalene.

Molecular Properties

Compound Name1-methyl-4-methylsulfanylnaphthalene
PubChem CID59596773
Molecular FormulaC12H12S
Molecular Weight188.29 g/mol
Exact Mass188.07
IUPAC Name1-methyl-4-methylsulfanylnaphthalene
SMILESCSc1ccc(C)c2ccccc12
InChIInChI=1S/C12H12S/c1-9-7-8-12(13-2)11-6-4-3-5-10(9)11/h3-8H,1-2H3
InChIKeyPKYYEBIXSORDNK-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfanylnaphthalene?
The IUPAC name of 1-methyl-4-methylsulfanylnaphthalene (CID 59596773) is 1-methyl-4-methylsulfanylnaphthalene.
What is the SMILES notation for 1-methyl-4-methylsulfanylnaphthalene?
The canonical SMILES for 1-methyl-4-methylsulfanylnaphthalene is CSc1ccc(C)c2ccccc12.
What is the InChIKey of 1-methyl-4-methylsulfanylnaphthalene?
The InChIKey is PKYYEBIXSORDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S/c1-9-7-8-12(13-2)11-6-4-3-5-10(9)11/h3-8H,1-2H3.
What are the key properties of 1-methyl-4-methylsulfanylnaphthalene?
1-methyl-4-methylsulfanylnaphthalene has a molecular weight of 188.29 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfanylnaphthalene is sourced from PubChem (CID 59596773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).