4-ethyl-1-(4-methylphenyl)octane-2-thione

C17H26S — CID 144875666

IUPAC4-ethyl-1-(4-methylphenyl)octane-2-thione
SMILESCCCCC(CC)CC(=S)Cc1ccc(C)cc1
InChIInChI=1S/C17H26S/c1-4-6-7-15(5-2)12-17(18)13-16-10-8-14(3)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyBMBPASRODPWIGY-UHFFFAOYSA-N
MW262.46 g/mol
LogP5.51
Rot. Bonds8

About 4-ethyl-1-(4-methylphenyl)octane-2-thione

4-ethyl-1-(4-methylphenyl)octane-2-thione (PubChem CID 144875666) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is 4-ethyl-1-(4-methylphenyl)octane-2-thione.

Molecular Properties

Compound Name4-ethyl-1-(4-methylphenyl)octane-2-thione
PubChem CID144875666
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name4-ethyl-1-(4-methylphenyl)octane-2-thione
SMILESCCCCC(CC)CC(=S)Cc1ccc(C)cc1
InChIInChI=1S/C17H26S/c1-4-6-7-15(5-2)12-17(18)13-16-10-8-14(3)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyBMBPASRODPWIGY-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1-(4-methylphenyl)octan-2-ol
CID 63410684
1-(2-ethylhexyl)-3-(4-methylphenyl)thiourea
CID 19651723
4-ethyl-2-[(4-methylphenyl)methyl]octan-1-amine
CID 55195254
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
CID 66034803
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
2-decyltetradecyl 2-(4-methylphenyl)acetate
CID 129279313
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
2-[(4-methylphenyl)methyl]undecan-1-ol
CID 66059453
3-methyl-1-(4-methylphenyl)butane-2-thione
CID 162185157
ethane;N-[4-(3-ethylheptyl)phenyl]-4-methyl-N-phenylaniline
CID 145203938
N,4-diethyl-2-(4-methylphenyl)octan-1-amine
CID 79435832
2-[(4-methylphenyl)methyl]heptan-1-amine
CID 62503996

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-methylphenyl)octane-2-thione?
The IUPAC name of 4-ethyl-1-(4-methylphenyl)octane-2-thione (CID 144875666) is 4-ethyl-1-(4-methylphenyl)octane-2-thione.
What is the SMILES notation for 4-ethyl-1-(4-methylphenyl)octane-2-thione?
The canonical SMILES for 4-ethyl-1-(4-methylphenyl)octane-2-thione is CCCCC(CC)CC(=S)Cc1ccc(C)cc1.
What is the InChIKey of 4-ethyl-1-(4-methylphenyl)octane-2-thione?
The InChIKey is BMBPASRODPWIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26S/c1-4-6-7-15(5-2)12-17(18)13-16-10-8-14(3)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3.
What are the key properties of 4-ethyl-1-(4-methylphenyl)octane-2-thione?
4-ethyl-1-(4-methylphenyl)octane-2-thione has a molecular weight of 262.46 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-methylphenyl)octane-2-thione is sourced from PubChem (CID 144875666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).