16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid

C20H35NO4S — CID 91127852

IUPAC16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C20H35NO4S/c22-18-16-17(20(25)21-18)26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(23)24/h16,21-22,25H,1-15H2,(H,23,24)
InChIKeyYREOIUPNKVZXJG-UHFFFAOYSA-N
MW385.57 g/mol
LogP6.06
Rot. Bonds17

About 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid

16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid (PubChem CID 91127852) has the molecular formula C20H35NO4S and a molecular weight of 385.57 g/mol. Its IUPAC name is 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid.

Molecular Properties

Compound Name16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid
PubChem CID91127852
Molecular FormulaC20H35NO4S
Molecular Weight385.57 g/mol
Exact Mass385.23
IUPAC Name16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C20H35NO4S/c22-18-16-17(20(25)21-18)26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(23)24/h16,21-22,25H,1-15H2,(H,23,24)
InChIKeyYREOIUPNKVZXJG-UHFFFAOYSA-N
XLogP6.06
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexylsulfanyl-1H-pyrrole-2,5-diol
CID 53656523
3-octylsulfanyl-1H-pyrrole-2,5-diol
CID 54129794
6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54435875
10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid
CID 91438384
3-hexylsulfanyl-1H-pyrrole-2,5-diol
CID 123367175

Frequently Asked Questions

What is the IUPAC name of 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid?
The IUPAC name of 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid (CID 91127852) is 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid.
What is the SMILES notation for 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid?
The canonical SMILES for 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCSc1cc(O)[nH]c1O.
What is the InChIKey of 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid?
The InChIKey is YREOIUPNKVZXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4S/c22-18-16-17(20(25)21-18)26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(23)24/h16,21-22,25H,1-15H2,(H,23,24).
What are the key properties of 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid?
16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid has a molecular weight of 385.57 g/mol, XLogP of 6.06, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid is sourced from PubChem (CID 91127852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).