1-methyl-4-octan-2-ylsulfanylbenzene

C15H24S — CID 14067707

IUPAC1-methyl-4-octan-2-ylsulfanylbenzene
SMILESCCCCCCC(C)Sc1ccc(C)cc1
InChIInChI=1S/C15H24S/c1-4-5-6-7-8-14(3)16-15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3
InChIKeyMTLJHSBPUYQFJU-UHFFFAOYSA-N
MW236.42 g/mol
LogP5.45
Rot. Bonds7

About 1-methyl-4-octan-2-ylsulfanylbenzene

1-methyl-4-octan-2-ylsulfanylbenzene (PubChem CID 14067707) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 1-methyl-4-octan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-octan-2-ylsulfanylbenzene
PubChem CID14067707
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name1-methyl-4-octan-2-ylsulfanylbenzene
SMILESCCCCCCC(C)Sc1ccc(C)cc1
InChIInChI=1S/C15H24S/c1-4-5-6-7-8-14(3)16-15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3
InChIKeyMTLJHSBPUYQFJU-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.42
LogP ≤ 55.45
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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Related Compounds

1,1-bis[(4-methylphenyl)sulfanyl]octan-2-ol
CID 13312351
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
1-methyl-4-[(2S)-tetradecan-2-yl]sulfanylsulfonylbenzene
CID 97299569
(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
CID 11232092
2-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
CID 62584456
butane;3-methyloctane;1,4-xylene
CID 144940276
(2S)-1-(4-methylphenyl)sulfanylheptan-2-ol
CID 102244246
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
dodecyl-tris(4-methylphenyl)phosphanium
CID 22556424
1-methyl-4-undecan-6-ylbenzene
CID 54207407
2-(octan-2-yldisulfanyl)octane
CID 5120252
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-octan-2-ylsulfanylbenzene?
The IUPAC name of 1-methyl-4-octan-2-ylsulfanylbenzene (CID 14067707) is 1-methyl-4-octan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-methyl-4-octan-2-ylsulfanylbenzene?
The canonical SMILES for 1-methyl-4-octan-2-ylsulfanylbenzene is CCCCCCC(C)Sc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-octan-2-ylsulfanylbenzene?
The InChIKey is MTLJHSBPUYQFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-4-5-6-7-8-14(3)16-15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3.
What are the key properties of 1-methyl-4-octan-2-ylsulfanylbenzene?
1-methyl-4-octan-2-ylsulfanylbenzene has a molecular weight of 236.42 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-octan-2-ylsulfanylbenzene is sourced from PubChem (CID 14067707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).