10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid

C14H23NO4S — CID 91438384

IUPAC10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid
SMILESO=C(O)CCCCCCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C14H23NO4S/c16-12-10-11(14(19)15-12)20-9-7-5-3-1-2-4-6-8-13(17)18/h10,15-16,19H,1-9H2,(H,17,18)
InChIKeyIELNNDDAWOUXMS-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.72
Rot. Bonds11

About 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid

10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid (PubChem CID 91438384) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid.

Molecular Properties

Compound Name10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid
PubChem CID91438384
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid
SMILESO=C(O)CCCCCCCCCSc1cc(O)[nH]c1O
InChIInChI=1S/C14H23NO4S/c16-12-10-11(14(19)15-12)20-9-7-5-3-1-2-4-6-8-13(17)18/h10,15-16,19H,1-9H2,(H,17,18)
InChIKeyIELNNDDAWOUXMS-UHFFFAOYSA-N
XLogP3.72
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid?
The IUPAC name of 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid (CID 91438384) is 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid.
What is the SMILES notation for 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid?
The canonical SMILES for 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid is O=C(O)CCCCCCCCCSc1cc(O)[nH]c1O.
What is the InChIKey of 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid?
The InChIKey is IELNNDDAWOUXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c16-12-10-11(14(19)15-12)20-9-7-5-3-1-2-4-6-8-13(17)18/h10,15-16,19H,1-9H2,(H,17,18).
What are the key properties of 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid?
10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid has a molecular weight of 301.41 g/mol, XLogP of 3.72, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]decanoic acid is sourced from PubChem (CID 91438384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).