1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene

C18H22S — CID 146617256

IUPAC1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
SMILESCc1ccc(SCCC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22S/c1-14-4-8-17(9-5-14)16(3)12-13-19-18-10-6-15(2)7-11-18/h4-11,16H,12-13H2,1-3H3
InChIKeyRAVABAJPKBUFRQ-UHFFFAOYSA-N
MW270.44 g/mol
LogP5.59
Rot. Bonds5

About 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene

1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene (PubChem CID 146617256) has the molecular formula C18H22S and a molecular weight of 270.44 g/mol. Its IUPAC name is 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
PubChem CID146617256
Molecular FormulaC18H22S
Molecular Weight270.44 g/mol
Exact Mass270.14
IUPAC Name1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
SMILESCc1ccc(SCCC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22S/c1-14-4-8-17(9-5-14)16(3)12-13-19-18-10-6-15(2)7-11-18/h4-11,16H,12-13H2,1-3H3
InChIKeyRAVABAJPKBUFRQ-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
N-ethyl-3-[4-(3-methylbutylsulfanyl)phenyl]butan-1-amine
CID 20573123
N-ethyl-5-(4-methylphenyl)sulfanylpentan-2-amine
CID 64621818
1-methyl-4-(5-methyloctan-2-yl)benzene
CID 143286559
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine
CID 66225217
1-[4,6-bis(4-methylphenyl)heptan-2-yl]-4-methylbenzene
CID 164713773
2-(4-butylsulfanylphenyl)propan-1-ol
CID 57315004
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene?
The IUPAC name of 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene (CID 146617256) is 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene.
What is the SMILES notation for 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene?
The canonical SMILES for 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene is Cc1ccc(SCCC(C)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene?
The InChIKey is RAVABAJPKBUFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S/c1-14-4-8-17(9-5-14)16(3)12-13-19-18-10-6-15(2)7-11-18/h4-11,16H,12-13H2,1-3H3.
What are the key properties of 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene?
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene has a molecular weight of 270.44 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene is sourced from PubChem (CID 146617256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).