11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid

C22H44O3S2 — CID 123255297

IUPAC11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid
SMILESO=C(O)CCCCCCCCCCSC(O)CCCCCCCCCCS
InChIInChI=1S/C22H44O3S2/c23-21(24)17-13-9-5-2-4-8-12-16-20-27-22(25)18-14-10-6-1-3-7-11-15-19-26/h22,25-26H,1-20H2,(H,23,24)
InChIKeyRZXKMDQCXJNBFH-UHFFFAOYSA-N
MW420.73 g/mol
LogP7.07
Rot. Bonds22

About 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid

11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid (PubChem CID 123255297) has the molecular formula C22H44O3S2 and a molecular weight of 420.73 g/mol. Its IUPAC name is 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid.

Molecular Properties

Compound Name11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid
PubChem CID123255297
Molecular FormulaC22H44O3S2
Molecular Weight420.73 g/mol
Exact Mass420.27
IUPAC Name11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid
SMILESO=C(O)CCCCCCCCCCSC(O)CCCCCCCCCCS
InChIInChI=1S/C22H44O3S2/c23-21(24)17-13-9-5-2-4-8-12-16-20-27-22(25)18-14-10-6-1-3-7-11-15-19-26/h22,25-26H,1-20H2,(H,23,24)
InChIKeyRZXKMDQCXJNBFH-UHFFFAOYSA-N
XLogP7.07
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

33-sulfanyltritriacontanoic acid
CID 87682826
CID 126646561
CID 126646561
5,10-bis(sulfanyl)decanoic acid
CID 87537400
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
8-propan-2-ylsulfanyloctanoic acid
CID 18796036
7,8-dihydroxyhexadecanedioic acid
CID 14556981
bismuthane;dodecanedioic acid
CID 173224414
5-hydroxytridecanedioic acid
CID 139805426
(9R)-9-hydroxyundec-10-enoic acid
CID 24874221
(9S)-9-hydroxyundec-10-enoic acid
CID 73242170
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146

Frequently Asked Questions

What is the IUPAC name of 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid?
The IUPAC name of 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid (CID 123255297) is 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid.
What is the SMILES notation for 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid?
The canonical SMILES for 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid is O=C(O)CCCCCCCCCCSC(O)CCCCCCCCCCS.
What is the InChIKey of 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid?
The InChIKey is RZXKMDQCXJNBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3S2/c23-21(24)17-13-9-5-2-4-8-12-16-20-27-22(25)18-14-10-6-1-3-7-11-15-19-26/h22,25-26H,1-20H2,(H,23,24).
What are the key properties of 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid?
11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid has a molecular weight of 420.73 g/mol, XLogP of 7.07, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-hydroxy-11-sulfanylundecyl)sulfanylundecanoic acid is sourced from PubChem (CID 123255297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).