1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene

C26H28S3 — CID 158033725

IUPAC1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene
SMILESCSc1ccc(C)cc1.CSc1ccc2ccccc2c1.CSc1ccccc1
InChIInChI=1S/C11H10S.C8H10S.C7H8S/c1-12-11-7-6-9-4-2-3-5-10(9)8-11;1-7-3-5-8(9-2)6-4-7;1-8-7-5-3-2-4-6-7/h2-8H,1H3;3-6H,1-2H3;2-6H,1H3
InChIKeyFHMKNASVCBCGAG-UHFFFAOYSA-N
MW436.71 g/mol
LogP8.69
Rot. Bonds3

About 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene

1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene (PubChem CID 158033725) has the molecular formula C26H28S3 and a molecular weight of 436.71 g/mol. Its IUPAC name is 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene.

Molecular Properties

Compound Name1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene
PubChem CID158033725
Molecular FormulaC26H28S3
Molecular Weight436.71 g/mol
Exact Mass436.14
IUPAC Name1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene
SMILESCSc1ccc(C)cc1.CSc1ccc2ccccc2c1.CSc1ccccc1
InChIInChI=1S/C11H10S.C8H10S.C7H8S/c1-12-11-7-6-9-4-2-3-5-10(9)8-11;1-7-3-5-8(9-2)6-4-7;1-8-7-5-3-2-4-6-7/h2-8H,1H3;3-6H,1-2H3;2-6H,1H3
InChIKeyFHMKNASVCBCGAG-UHFFFAOYSA-N
XLogP8.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene?
The IUPAC name of 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene (CID 158033725) is 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene.
What is the SMILES notation for 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene?
The canonical SMILES for 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene is CSc1ccc(C)cc1.CSc1ccc2ccccc2c1.CSc1ccccc1.
What is the InChIKey of 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene?
The InChIKey is FHMKNASVCBCGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10S.C8H10S.C7H8S/c1-12-11-7-6-9-4-2-3-5-10(9)8-11;1-7-3-5-8(9-2)6-4-7;1-8-7-5-3-2-4-6-7/h2-8H,1H3;3-6H,1-2H3;2-6H,1H3.
What are the key properties of 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene?
1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene has a molecular weight of 436.71 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfanylbenzene;methylsulfanylbenzene;2-methylsulfanylnaphthalene is sourced from PubChem (CID 158033725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).