4-methyl-2-methylsulfanyl-1-octoxybenzene

C16H26OS — CID 20650378

IUPAC4-methyl-2-methylsulfanyl-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(C)cc1SC
InChIInChI=1S/C16H26OS/c1-4-5-6-7-8-9-12-17-15-11-10-14(2)13-16(15)18-3/h10-11,13H,4-9,12H2,1-3H3
InChIKeyCTAFFYSNJCMXDN-UHFFFAOYSA-N
MW266.45 g/mol
LogP5.46
Rot. Bonds9

About 4-methyl-2-methylsulfanyl-1-octoxybenzene

4-methyl-2-methylsulfanyl-1-octoxybenzene (PubChem CID 20650378) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-1-octoxybenzene.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-1-octoxybenzene
PubChem CID20650378
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name4-methyl-2-methylsulfanyl-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(C)cc1SC
InChIInChI=1S/C16H26OS/c1-4-5-6-7-8-9-12-17-15-11-10-14(2)13-16(15)18-3/h10-11,13H,4-9,12H2,1-3H3
InChIKeyCTAFFYSNJCMXDN-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-methyl-2-methylsulfanylbenzene
CID 22950612
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-methyl-2-tetradecoxyphenol
CID 19014152
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene
CID 58828233
5-methyl-2-nonoxybenzoic acid
CID 63463067
N-ethyl-1-(2-hexoxy-5-methylphenyl)ethanamine
CID 43505152
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-1-octoxybenzene?
The IUPAC name of 4-methyl-2-methylsulfanyl-1-octoxybenzene (CID 20650378) is 4-methyl-2-methylsulfanyl-1-octoxybenzene.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-1-octoxybenzene?
The canonical SMILES for 4-methyl-2-methylsulfanyl-1-octoxybenzene is CCCCCCCCOc1ccc(C)cc1SC.
What is the InChIKey of 4-methyl-2-methylsulfanyl-1-octoxybenzene?
The InChIKey is CTAFFYSNJCMXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-4-5-6-7-8-9-12-17-15-11-10-14(2)13-16(15)18-3/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 4-methyl-2-methylsulfanyl-1-octoxybenzene?
4-methyl-2-methylsulfanyl-1-octoxybenzene has a molecular weight of 266.45 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-1-octoxybenzene is sourced from PubChem (CID 20650378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).