4-(4-pentylsulfanylphenyl)benzenethiol

C17H20S2 — CID 70387288

IUPAC4-(4-pentylsulfanylphenyl)benzenethiol
SMILESCCCCCSc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C17H20S2/c1-2-3-4-13-19-17-11-7-15(8-12-17)14-5-9-16(18)10-6-14/h5-12,18H,2-4,13H2,1H3
InChIKeyZZHUXHZAXIUKFE-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.92
Rot. Bonds6

About 4-(4-pentylsulfanylphenyl)benzenethiol

4-(4-pentylsulfanylphenyl)benzenethiol (PubChem CID 70387288) has the molecular formula C17H20S2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 4-(4-pentylsulfanylphenyl)benzenethiol.

Molecular Properties

Compound Name4-(4-pentylsulfanylphenyl)benzenethiol
PubChem CID70387288
Molecular FormulaC17H20S2
Molecular Weight288.48 g/mol
Exact Mass288.10
IUPAC Name4-(4-pentylsulfanylphenyl)benzenethiol
SMILESCCCCCSc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C17H20S2/c1-2-3-4-13-19-17-11-7-15(8-12-17)14-5-9-16(18)10-6-14/h5-12,18H,2-4,13H2,1H3
InChIKeyZZHUXHZAXIUKFE-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-pentylsulfanylphenyl)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

4-pentylsulfanylbenzenethiol
CID 69215525
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
7-octadecylsulfanylphenanthrene-2-thiol
CID 167002416
1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
CID 70387317
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylsulfanylphenyl)benzenethiol?
The IUPAC name of 4-(4-pentylsulfanylphenyl)benzenethiol (CID 70387288) is 4-(4-pentylsulfanylphenyl)benzenethiol.
What is the SMILES notation for 4-(4-pentylsulfanylphenyl)benzenethiol?
The canonical SMILES for 4-(4-pentylsulfanylphenyl)benzenethiol is CCCCCSc1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of 4-(4-pentylsulfanylphenyl)benzenethiol?
The InChIKey is ZZHUXHZAXIUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S2/c1-2-3-4-13-19-17-11-7-15(8-12-17)14-5-9-16(18)10-6-14/h5-12,18H,2-4,13H2,1H3.
What are the key properties of 4-(4-pentylsulfanylphenyl)benzenethiol?
4-(4-pentylsulfanylphenyl)benzenethiol has a molecular weight of 288.48 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylsulfanylphenyl)benzenethiol is sourced from PubChem (CID 70387288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).