2-decyl-2-hydroxybutanebis(thioic S-acid)

C14H26O3S2 — CID 23365048

IUPAC2-decyl-2-hydroxybutanebis(thioic S-acid)
SMILESCCCCCCCCCCC(O)(CC(=O)S)C(=O)S
InChIInChI=1S/C14H26O3S2/c1-2-3-4-5-6-7-8-9-10-14(17,13(16)19)11-12(15)18/h17H,2-11H2,1H3,(H,15,18)(H,16,19)
InChIKeyXRBODAUYSCWYQM-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.55
Rot. Bonds12

About 2-decyl-2-hydroxybutanebis(thioic S-acid)

2-decyl-2-hydroxybutanebis(thioic S-acid) (PubChem CID 23365048) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-decyl-2-hydroxybutanebis(thioic S-acid).

Molecular Properties

Compound Name2-decyl-2-hydroxybutanebis(thioic S-acid)
PubChem CID23365048
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC Name2-decyl-2-hydroxybutanebis(thioic S-acid)
SMILESCCCCCCCCCCC(O)(CC(=O)S)C(=O)S
InChIInChI=1S/C14H26O3S2/c1-2-3-4-5-6-7-8-9-10-14(17,13(16)19)11-12(15)18/h17H,2-11H2,1H3,(H,15,18)(H,16,19)
InChIKeyXRBODAUYSCWYQM-UHFFFAOYSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
3,3-didodecylpentadecanethioic S-acid
CID 140992794
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2,2-dioctylundecanethioic S-acid
CID 87743498
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-ethyl-2-hydroxyoctadecanoic acid
CID 23182335
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
2-hydroxy-2-(hydroxymethyl)octanamide
CID 87546274

Frequently Asked Questions

What is the IUPAC name of 2-decyl-2-hydroxybutanebis(thioic S-acid)?
The IUPAC name of 2-decyl-2-hydroxybutanebis(thioic S-acid) (CID 23365048) is 2-decyl-2-hydroxybutanebis(thioic S-acid).
What is the SMILES notation for 2-decyl-2-hydroxybutanebis(thioic S-acid)?
The canonical SMILES for 2-decyl-2-hydroxybutanebis(thioic S-acid) is CCCCCCCCCCC(O)(CC(=O)S)C(=O)S.
What is the InChIKey of 2-decyl-2-hydroxybutanebis(thioic S-acid)?
The InChIKey is XRBODAUYSCWYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S2/c1-2-3-4-5-6-7-8-9-10-14(17,13(16)19)11-12(15)18/h17H,2-11H2,1H3,(H,15,18)(H,16,19).
What are the key properties of 2-decyl-2-hydroxybutanebis(thioic S-acid)?
2-decyl-2-hydroxybutanebis(thioic S-acid) has a molecular weight of 306.49 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-2-hydroxybutanebis(thioic S-acid) is sourced from PubChem (CID 23365048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).