S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate

C18H28O3S — CID 171876731

IUPACS-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCCCCCCc1ccc(C(O)C(O)CCSC(C)=O)cc1
InChIInChI=1S/C18H28O3S/c1-3-4-5-6-7-15-8-10-16(11-9-15)18(21)17(20)12-13-22-14(2)19/h8-11,17-18,20-21H,3-7,12-13H2,1-2H3
InChIKeyPERQKRITKGOPQJ-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.87
Rot. Bonds10

About S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876731) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876731
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC NameS-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCCCCCCc1ccc(C(O)C(O)CCSC(C)=O)cc1
InChIInChI=1S/C18H28O3S/c1-3-4-5-6-7-15-8-10-16(11-9-15)18(21)17(20)12-13-22-14(2)19/h8-11,17-18,20-21H,3-7,12-13H2,1-2H3
InChIKeyPERQKRITKGOPQJ-UHFFFAOYSA-N
XLogP3.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
bis(4-tridecylphenyl)methanol
CID 139673626
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094
S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875855
tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832962
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
1-(4-butylphenyl)-3-chloropropane-1,2-diol
CID 171862284
3-amino-1-(4-butylphenyl)propane-1,2-diol
CID 170828276
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876731) is S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate is CCCCCCc1ccc(C(O)C(O)CCSC(C)=O)cc1.
What is the InChIKey of S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is PERQKRITKGOPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-3-4-5-6-7-15-8-10-16(11-9-15)18(21)17(20)12-13-22-14(2)19/h8-11,17-18,20-21H,3-7,12-13H2,1-2H3.
What are the key properties of S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 324.49 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).