4-(1-butylsulfanylpropyl)benzene-1,2-diol

C13H20O2S — CID 150353043

IUPAC4-(1-butylsulfanylpropyl)benzene-1,2-diol
SMILESCCCCSC(CC)c1ccc(O)c(O)c1
InChIInChI=1S/C13H20O2S/c1-3-5-8-16-13(4-2)10-6-7-11(14)12(15)9-10/h6-7,9,13-15H,3-5,8H2,1-2H3
InChIKeyGUDHQGIISZBRIP-UHFFFAOYSA-N
MW240.37 g/mol
LogP4.08
Rot. Bonds6

About 4-(1-butylsulfanylpropyl)benzene-1,2-diol

4-(1-butylsulfanylpropyl)benzene-1,2-diol (PubChem CID 150353043) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 4-(1-butylsulfanylpropyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-butylsulfanylpropyl)benzene-1,2-diol
PubChem CID150353043
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name4-(1-butylsulfanylpropyl)benzene-1,2-diol
SMILESCCCCSC(CC)c1ccc(O)c(O)c1
InChIInChI=1S/C13H20O2S/c1-3-5-8-16-13(4-2)10-6-7-11(14)12(15)9-10/h6-7,9,13-15H,3-5,8H2,1-2H3
InChIKeyGUDHQGIISZBRIP-UHFFFAOYSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-hexan-2-ylbenzene-1,2-diol
CID 14595150
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol
CID 155658154
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
4-[bis(4-hydroxy-3-propylphenyl)methyl]benzene-1,2-diol
CID 67315319
2-(3,4-dihydroxyphenyl)-N-octylpropanamide
CID 139641564
2-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 67829900
4-butylsulfanyl-2-chlorophenol
CID 102249148
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylsulfanylpropyl)benzene-1,2-diol?
The IUPAC name of 4-(1-butylsulfanylpropyl)benzene-1,2-diol (CID 150353043) is 4-(1-butylsulfanylpropyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-butylsulfanylpropyl)benzene-1,2-diol?
The canonical SMILES for 4-(1-butylsulfanylpropyl)benzene-1,2-diol is CCCCSC(CC)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(1-butylsulfanylpropyl)benzene-1,2-diol?
The InChIKey is GUDHQGIISZBRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-5-8-16-13(4-2)10-6-7-11(14)12(15)9-10/h6-7,9,13-15H,3-5,8H2,1-2H3.
What are the key properties of 4-(1-butylsulfanylpropyl)benzene-1,2-diol?
4-(1-butylsulfanylpropyl)benzene-1,2-diol has a molecular weight of 240.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylsulfanylpropyl)benzene-1,2-diol is sourced from PubChem (CID 150353043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).