1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene

C16H26S — CID 142403791

IUPAC1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene
SMILESCCCCCCC(C)(C)Sc1ccc(C)cc1
InChIInChI=1S/C16H26S/c1-5-6-7-8-13-16(3,4)17-15-11-9-14(2)10-12-15/h9-12H,5-8,13H2,1-4H3
InChIKeyDVHNFHHQAREFQA-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.84
Rot. Bonds7

About 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene

1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene (PubChem CID 142403791) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene
PubChem CID142403791
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene
SMILESCCCCCCC(C)(C)Sc1ccc(C)cc1
InChIInChI=1S/C16H26S/c1-5-6-7-8-13-16(3,4)17-15-11-9-14(2)10-12-15/h9-12H,5-8,13H2,1-4H3
InChIKeyDVHNFHHQAREFQA-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene?
The IUPAC name of 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene (CID 142403791) is 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene?
The canonical SMILES for 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene is CCCCCCC(C)(C)Sc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene?
The InChIKey is DVHNFHHQAREFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-5-6-7-8-13-16(3,4)17-15-11-9-14(2)10-12-15/h9-12H,5-8,13H2,1-4H3.
What are the key properties of 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene?
1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene has a molecular weight of 250.45 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene is sourced from PubChem (CID 142403791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).