4-(4-pentylsulfanylphenyl)phenol

C17H20OS — CID 70386917

IUPAC4-(4-pentylsulfanylphenyl)phenol
SMILESCCCCCSc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H20OS/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
InChIKeyMLKHTSPYEHZXDN-UHFFFAOYSA-N
MW272.41 g/mol
LogP5.34
Rot. Bonds6

About 4-(4-pentylsulfanylphenyl)phenol

4-(4-pentylsulfanylphenyl)phenol (PubChem CID 70386917) has the molecular formula C17H20OS and a molecular weight of 272.41 g/mol. Its IUPAC name is 4-(4-pentylsulfanylphenyl)phenol.

Molecular Properties

Compound Name4-(4-pentylsulfanylphenyl)phenol
PubChem CID70386917
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name4-(4-pentylsulfanylphenyl)phenol
SMILESCCCCCSc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H20OS/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
InChIKeyMLKHTSPYEHZXDN-UHFFFAOYSA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-(4-propylsulfanylphenyl)phenol
CID 70387608
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
4-(3-ethylsulfanylpropylsulfanyl)phenol
CID 115649843
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
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
CID 70387317

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylsulfanylphenyl)phenol?
The IUPAC name of 4-(4-pentylsulfanylphenyl)phenol (CID 70386917) is 4-(4-pentylsulfanylphenyl)phenol.
What is the SMILES notation for 4-(4-pentylsulfanylphenyl)phenol?
The canonical SMILES for 4-(4-pentylsulfanylphenyl)phenol is CCCCCSc1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-(4-pentylsulfanylphenyl)phenol?
The InChIKey is MLKHTSPYEHZXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20OS/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)phenol?
4-(4-pentylsulfanylphenyl)phenol has a molecular weight of 272.41 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylsulfanylphenyl)phenol is sourced from PubChem (CID 70386917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).