4-(4-octadecylphenyl)benzenethiol

C30H46S — CID 134936183

IUPAC4-(4-octadecylphenyl)benzenethiol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C30H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-19-21-28(22-20-27)29-23-25-30(31)26-24-29/h19-26,31H,2-18H2,1H3
InChIKeyQWEISOMTKITBDB-UHFFFAOYSA-N
MW438.77 g/mol
LogP10.45
Rot. Bonds18

About 4-(4-octadecylphenyl)benzenethiol

4-(4-octadecylphenyl)benzenethiol (PubChem CID 134936183) has the molecular formula C30H46S and a molecular weight of 438.77 g/mol. Its IUPAC name is 4-(4-octadecylphenyl)benzenethiol.

Molecular Properties

Compound Name4-(4-octadecylphenyl)benzenethiol
PubChem CID134936183
Molecular FormulaC30H46S
Molecular Weight438.77 g/mol
Exact Mass438.33
IUPAC Name4-(4-octadecylphenyl)benzenethiol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C30H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-19-21-28(22-20-27)29-23-25-30(31)26-24-29/h19-26,31H,2-18H2,1H3
InChIKeyQWEISOMTKITBDB-UHFFFAOYSA-N
XLogP10.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 510.45
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

1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
CID 154261504
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-pentadecyl-4-phenylbenzene
CID 57166115
CID 59759292
CID 59759292
1-butyl-4-nonylbenzene
CID 59545302
1-(chloromethyl)-4-(4-nonylphenyl)benzene
CID 21284608
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1-methyl-4-octylbenzene
CID 11052746
CID 57470906
CID 57470906
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508

Frequently Asked Questions

What is the IUPAC name of 4-(4-octadecylphenyl)benzenethiol?
The IUPAC name of 4-(4-octadecylphenyl)benzenethiol (CID 134936183) is 4-(4-octadecylphenyl)benzenethiol.
What is the SMILES notation for 4-(4-octadecylphenyl)benzenethiol?
The canonical SMILES for 4-(4-octadecylphenyl)benzenethiol is CCCCCCCCCCCCCCCCCCc1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of 4-(4-octadecylphenyl)benzenethiol?
The InChIKey is QWEISOMTKITBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-19-21-28(22-20-27)29-23-25-30(31)26-24-29/h19-26,31H,2-18H2,1H3.
What are the key properties of 4-(4-octadecylphenyl)benzenethiol?
4-(4-octadecylphenyl)benzenethiol has a molecular weight of 438.77 g/mol, XLogP of 10.45, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octadecylphenyl)benzenethiol is sourced from PubChem (CID 134936183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).