5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol

C19H24S — CID 143091769

IUPAC5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol
SMILESCCCCCc1ccc(Cc2cccc(C)c2)cc1S
InChIInChI=1S/C19H24S/c1-3-4-5-9-18-11-10-17(14-19(18)20)13-16-8-6-7-15(2)12-16/h6-8,10-12,14,20H,3-5,9,13H2,1-2H3
InChIKeyFPVLVXMSLUNLLT-UHFFFAOYSA-N
MW284.47 g/mol
LogP5.61
Rot. Bonds6

About 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol

5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol (PubChem CID 143091769) has the molecular formula C19H24S and a molecular weight of 284.47 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol
PubChem CID143091769
Molecular FormulaC19H24S
Molecular Weight284.47 g/mol
Exact Mass284.16
IUPAC Name5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol
SMILESCCCCCc1ccc(Cc2cccc(C)c2)cc1S
InChIInChI=1S/C19H24S/c1-3-4-5-9-18-11-10-17(14-19(18)20)13-16-8-6-7-15(2)12-16/h6-8,10-12,14,20H,3-5,9,13H2,1-2H3
InChIKeyFPVLVXMSLUNLLT-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-3-pentylbenzene
CID 143267779
2-butyl-5-methylbenzenethiol
CID 126697745
1,4-dibenzyl-2-octylbenzene
CID 22921224
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
1,2-dimethyl-4-[(3-methylphenyl)methyl]benzene
CID 20706895
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
2-heptyl-1,4-bis[(2-methylphenyl)methyl]benzene
CID 22919353
1-benzyl-3-pentadecylbenzene
CID 173121378
1-(4-butylphenyl)-3-(3-methylphenyl)propan-2-one
CID 174915700
1-bromo-4-[(3-methylphenyl)methyl]benzene
CID 67156138
4-octylbenzene-1,2-dithiol
CID 139661282

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol?
The IUPAC name of 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol (CID 143091769) is 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol is CCCCCc1ccc(Cc2cccc(C)c2)cc1S.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol?
The InChIKey is FPVLVXMSLUNLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24S/c1-3-4-5-9-18-11-10-17(14-19(18)20)13-16-8-6-7-15(2)12-16/h6-8,10-12,14,20H,3-5,9,13H2,1-2H3.
What are the key properties of 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol?
5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol has a molecular weight of 284.47 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-2-pentylbenzenethiol is sourced from PubChem (CID 143091769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).