(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate

C15H25NO4S — CID 91565220

IUPAC(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
SMILESO=C(CCCCCCCCCCS)On1c(O)ccc1O
InChIInChI=1S/C15H25NO4S/c17-13-10-11-14(18)16(13)20-15(19)9-7-5-3-1-2-4-6-8-12-21/h10-11,17-18,21H,1-9,12H2
InChIKeyZNNZBUBSNLPTLD-UHFFFAOYSA-N
MW315.43 g/mol
LogP3.30
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate

(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate (PubChem CID 91565220) has the molecular formula C15H25NO4S and a molecular weight of 315.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
PubChem CID91565220
Molecular FormulaC15H25NO4S
Molecular Weight315.43 g/mol
Exact Mass315.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
SMILESO=C(CCCCCCCCCCS)On1c(O)ccc1O
InChIInChI=1S/C15H25NO4S/c17-13-10-11-14(18)16(13)20-15(19)9-7-5-3-1-2-4-6-8-12-21/h10-11,17-18,21H,1-9,12H2
InChIKeyZNNZBUBSNLPTLD-UHFFFAOYSA-N
XLogP3.30
TPSA71.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
CID 123686776
(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
CID 91392417

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate (CID 91565220) is (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate is O=C(CCCCCCCCCCS)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate?
The InChIKey is ZNNZBUBSNLPTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c17-13-10-11-14(18)16(13)20-15(19)9-7-5-3-1-2-4-6-8-12-21/h10-11,17-18,21H,1-9,12H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate?
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate has a molecular weight of 315.43 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate is sourced from PubChem (CID 91565220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).