2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol

C24H34O4S2 — CID 53240749

IUPAC2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
SMILESCCCCCCSc1cc(O)c(-c2cc(O)c(SCCCCCC)cc2O)cc1O
InChIInChI=1S/C24H34O4S2/c1-3-5-7-9-11-29-23-15-19(25)17(13-21(23)27)18-14-22(28)24(16-20(18)26)30-12-10-8-6-4-2/h13-16,25-28H,3-12H2,1-2H3
InChIKeyWTURUGGFVNGZMZ-UHFFFAOYSA-N
MW450.67 g/mol
LogP7.52
Rot. Bonds13

About 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol

2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol (PubChem CID 53240749) has the molecular formula C24H34O4S2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
PubChem CID53240749
Molecular FormulaC24H34O4S2
Molecular Weight450.67 g/mol
Exact Mass450.19
IUPAC Name2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
SMILESCCCCCCSc1cc(O)c(-c2cc(O)c(SCCCCCC)cc2O)cc1O
InChIInChI=1S/C24H34O4S2/c1-3-5-7-9-11-29-23-15-19(25)17(13-21(23)27)18-14-22(28)24(16-20(18)26)30-12-10-8-6-4-2/h13-16,25-28H,3-12H2,1-2H3
InChIKeyWTURUGGFVNGZMZ-UHFFFAOYSA-N
XLogP7.52
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tetracosylsulfanylphenol
CID 139712021
2-[1-(dimethylamino)-3-methylbutan-2-yl]-5-heptylsulfanylbenzene-1,4-diol
CID 3076001
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
1-methyl-2-undecylsulfanylbenzene
CID 173415196
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254
6-octylsulfanylpyridin-3-ol
CID 25140722
2-(octylsulfanylmethyl)benzene-1,3-diol
CID 10659558
4-(4-pentylsulfanylphenyl)phenol
CID 70386917

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol?
The IUPAC name of 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol (CID 53240749) is 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol.
What is the SMILES notation for 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol?
The canonical SMILES for 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol is CCCCCCSc1cc(O)c(-c2cc(O)c(SCCCCCC)cc2O)cc1O.
What is the InChIKey of 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol?
The InChIKey is WTURUGGFVNGZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4S2/c1-3-5-7-9-11-29-23-15-19(25)17(13-21(23)27)18-14-22(28)24(16-20(18)26)30-12-10-8-6-4-2/h13-16,25-28H,3-12H2,1-2H3.
What are the key properties of 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol?
2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol has a molecular weight of 450.67 g/mol, XLogP of 7.52, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol is sourced from PubChem (CID 53240749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).