1-methyl-4-(4-octylsulfanylphenyl)benzene

C21H28S — CID 70387614

IUPAC1-methyl-4-(4-octylsulfanylphenyl)benzene
SMILESCCCCCCCCSc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28S/c1-3-4-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(2)10-12-19/h9-16H,3-8,17H2,1-2H3
InChIKeyORUIQPVBJNIWKN-UHFFFAOYSA-N
MW312.52 g/mol
LogP7.11
Rot. Bonds9

About 1-methyl-4-(4-octylsulfanylphenyl)benzene

1-methyl-4-(4-octylsulfanylphenyl)benzene (PubChem CID 70387614) has the molecular formula C21H28S and a molecular weight of 312.52 g/mol. Its IUPAC name is 1-methyl-4-(4-octylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(4-octylsulfanylphenyl)benzene
PubChem CID70387614
Molecular FormulaC21H28S
Molecular Weight312.52 g/mol
Exact Mass312.19
IUPAC Name1-methyl-4-(4-octylsulfanylphenyl)benzene
SMILESCCCCCCCCSc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28S/c1-3-4-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(2)10-12-19/h9-16H,3-8,17H2,1-2H3
InChIKeyORUIQPVBJNIWKN-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(4-octylsulfanylphenyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
CID 70387317
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-octylsulfanylphenyl)benzene?
The IUPAC name of 1-methyl-4-(4-octylsulfanylphenyl)benzene (CID 70387614) is 1-methyl-4-(4-octylsulfanylphenyl)benzene.
What is the SMILES notation for 1-methyl-4-(4-octylsulfanylphenyl)benzene?
The canonical SMILES for 1-methyl-4-(4-octylsulfanylphenyl)benzene is CCCCCCCCSc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-(4-octylsulfanylphenyl)benzene?
The InChIKey is ORUIQPVBJNIWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28S/c1-3-4-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(2)10-12-19/h9-16H,3-8,17H2,1-2H3.
What are the key properties of 1-methyl-4-(4-octylsulfanylphenyl)benzene?
1-methyl-4-(4-octylsulfanylphenyl)benzene has a molecular weight of 312.52 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-octylsulfanylphenyl)benzene is sourced from PubChem (CID 70387614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).