5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol

C35H46N4O2S3 — CID 135800648

IUPAC5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCCSc1cc(O)c(Sc2nnnn2-c2ccccc2)c(Sc2ccccc2)c1O
InChIInChI=1S/C35H46N4O2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-42-31-27-30(40)33(34(32(31)41)43-29-24-19-16-20-25-29)44-35-36-37-38-39(35)28-22-17-15-18-23-28/h15-20,22-25,27,40-41H,2-14,21,26H2,1H3
InChIKeyLBOQZCDHHWGIMH-UHFFFAOYSA-N
MW650.98 g/mol
LogP10.95
Rot. Bonds21

About 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol

5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol (PubChem CID 135800648) has the molecular formula C35H46N4O2S3 and a molecular weight of 650.98 g/mol. Its IUPAC name is 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
PubChem CID135800648
Molecular FormulaC35H46N4O2S3
Molecular Weight650.98 g/mol
Exact Mass650.28
IUPAC Name5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCCSc1cc(O)c(Sc2nnnn2-c2ccccc2)c(Sc2ccccc2)c1O
InChIInChI=1S/C35H46N4O2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-42-31-27-30(40)33(34(32(31)41)43-29-24-19-16-20-25-29)44-35-36-37-38-39(35)28-22-17-15-18-23-28/h15-20,22-25,27,40-41H,2-14,21,26H2,1H3
InChIKeyLBOQZCDHHWGIMH-UHFFFAOYSA-N
XLogP10.95
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 3817570
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]pentan-1-amine
CID 62577878
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
1-(2-methylpropyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 17449592
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385
2-(1-phenyltetrazol-5-yl)sulfanyl-5-propylsulfanyl-1,3,4-thiadiazole
CID 2536033
2-(3,5-dimethylanilino)-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 135626882
2-tetracosylsulfanylphenol
CID 139712021
4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
CID 18724986
5-[7-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]heptylsulfanyl]-1-phenyltetrazole
CID 102574729
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118

Frequently Asked Questions

What is the IUPAC name of 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The IUPAC name of 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol (CID 135800648) is 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol.
What is the SMILES notation for 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The canonical SMILES for 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol is CCCCCCCCCCCCCCCCSc1cc(O)c(Sc2nnnn2-c2ccccc2)c(Sc2ccccc2)c1O.
What is the InChIKey of 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
The InChIKey is LBOQZCDHHWGIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-42-31-27-30(40)33(34(32(31)41)43-29-24-19-16-20-25-29)44-35-36-37-38-39(35)28-22-17-15-18-23-28/h15-20,22-25,27,40-41H,2-14,21,26H2,1H3.
What are the key properties of 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol?
5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol has a molecular weight of 650.98 g/mol, XLogP of 10.95, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol is sourced from PubChem (CID 135800648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).