10-hydroxydecyl 3-sulfanylpropanoate

C13H26O3S — CID 88779381

IUPAC10-hydroxydecyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCCCCCCCCCCO
InChIInChI=1S/C13H26O3S/c14-10-7-5-3-1-2-4-6-8-11-16-13(15)9-12-17/h14,17H,1-12H2
InChIKeyYQLIDTVLJQCABM-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.96
Rot. Bonds12

About 10-hydroxydecyl 3-sulfanylpropanoate

10-hydroxydecyl 3-sulfanylpropanoate (PubChem CID 88779381) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 10-hydroxydecyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name10-hydroxydecyl 3-sulfanylpropanoate
PubChem CID88779381
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name10-hydroxydecyl 3-sulfanylpropanoate
SMILESO=C(CCS)OCCCCCCCCCCO
InChIInChI=1S/C13H26O3S/c14-10-7-5-3-1-2-4-6-8-11-16-13(15)9-12-17/h14,17H,1-12H2
InChIKeyYQLIDTVLJQCABM-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
5-hydroxypentyl 3-chloropropanoate
CID 101448120
bis(6-sulfanylhexyl) hexanedioate
CID 20732695
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
9-hydroxynonyl 8-bromooctanoate
CID 71420603

Frequently Asked Questions

What is the IUPAC name of 10-hydroxydecyl 3-sulfanylpropanoate?
The IUPAC name of 10-hydroxydecyl 3-sulfanylpropanoate (CID 88779381) is 10-hydroxydecyl 3-sulfanylpropanoate.
What is the SMILES notation for 10-hydroxydecyl 3-sulfanylpropanoate?
The canonical SMILES for 10-hydroxydecyl 3-sulfanylpropanoate is O=C(CCS)OCCCCCCCCCCO.
What is the InChIKey of 10-hydroxydecyl 3-sulfanylpropanoate?
The InChIKey is YQLIDTVLJQCABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c14-10-7-5-3-1-2-4-6-8-11-16-13(15)9-12-17/h14,17H,1-12H2.
What are the key properties of 10-hydroxydecyl 3-sulfanylpropanoate?
10-hydroxydecyl 3-sulfanylpropanoate has a molecular weight of 262.41 g/mol, XLogP of 2.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxydecyl 3-sulfanylpropanoate is sourced from PubChem (CID 88779381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).