2-(2-hexyl-5-propylundecyl)benzenethiol

C26H46S — CID 173386927

IUPAC2-(2-hexyl-5-propylundecyl)benzenethiol
SMILESCCCCCCC(CCC)CCC(CCCCCC)Cc1ccccc1S
InChIInChI=1S/C26H46S/c1-4-7-9-11-16-23(15-6-3)20-21-24(17-12-10-8-5-2)22-25-18-13-14-19-26(25)27/h13-14,18-19,23-24,27H,4-12,15-17,20-22H2,1-3H3
InChIKeyFXGCELQOPNQVJQ-UHFFFAOYSA-N
MW390.72 g/mol
LogP9.27
Rot. Bonds17

About 2-(2-hexyl-5-propylundecyl)benzenethiol

2-(2-hexyl-5-propylundecyl)benzenethiol (PubChem CID 173386927) has the molecular formula C26H46S and a molecular weight of 390.72 g/mol. Its IUPAC name is 2-(2-hexyl-5-propylundecyl)benzenethiol.

Molecular Properties

Compound Name2-(2-hexyl-5-propylundecyl)benzenethiol
PubChem CID173386927
Molecular FormulaC26H46S
Molecular Weight390.72 g/mol
Exact Mass390.33
IUPAC Name2-(2-hexyl-5-propylundecyl)benzenethiol
SMILESCCCCCCC(CCC)CCC(CCCCCC)Cc1ccccc1S
InChIInChI=1S/C26H46S/c1-4-7-9-11-16-23(15-6-3)20-21-24(17-12-10-8-5-2)22-25-18-13-14-19-26(25)27/h13-14,18-19,23-24,27H,4-12,15-17,20-22H2,1-3H3
InChIKeyFXGCELQOPNQVJQ-UHFFFAOYSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.72
LogP ≤ 59.27
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'}

Analyze 2-(2-hexyl-5-propylundecyl)benzenethiol 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

2-(2,4-dimethyldodecyl)benzenethiol
CID 175261112
13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364
9-propyltricosane
CID 54290141
16-propylhexatriacontane
CID 91313942
6-propyltetracosane
CID 91039357
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579
2-(2-hexyldecyl)benzenecarbothioyl chloride
CID 139709721
1,2-difluoro-3-(2-propylhexyl)benzene
CID 134378783
2-(2-butylheptyl)benzonitrile
CID 91416269
5-propylpentacosane
CID 91493421

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexyl-5-propylundecyl)benzenethiol?
The IUPAC name of 2-(2-hexyl-5-propylundecyl)benzenethiol (CID 173386927) is 2-(2-hexyl-5-propylundecyl)benzenethiol.
What is the SMILES notation for 2-(2-hexyl-5-propylundecyl)benzenethiol?
The canonical SMILES for 2-(2-hexyl-5-propylundecyl)benzenethiol is CCCCCCC(CCC)CCC(CCCCCC)Cc1ccccc1S.
What is the InChIKey of 2-(2-hexyl-5-propylundecyl)benzenethiol?
The InChIKey is FXGCELQOPNQVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46S/c1-4-7-9-11-16-23(15-6-3)20-21-24(17-12-10-8-5-2)22-25-18-13-14-19-26(25)27/h13-14,18-19,23-24,27H,4-12,15-17,20-22H2,1-3H3.
What are the key properties of 2-(2-hexyl-5-propylundecyl)benzenethiol?
2-(2-hexyl-5-propylundecyl)benzenethiol has a molecular weight of 390.72 g/mol, XLogP of 9.27, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexyl-5-propylundecyl)benzenethiol is sourced from PubChem (CID 173386927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).