2-hydroxy-2,2-bis(propylsulfanyl)acetic acid

C8H16O3S2 — CID 174776322

IUPAC2-hydroxy-2,2-bis(propylsulfanyl)acetic acid
SMILESCCCSC(O)(SCCC)C(=O)O
InChIInChI=1S/C8H16O3S2/c1-3-5-12-8(11,7(9)10)13-6-4-2/h11H,3-6H2,1-2H3,(H,9,10)
InChIKeyPUAZCXMZNIRTAX-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.00
Rot. Bonds7

About 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid

2-hydroxy-2,2-bis(propylsulfanyl)acetic acid (PubChem CID 174776322) has the molecular formula C8H16O3S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2,2-bis(propylsulfanyl)acetic acid
PubChem CID174776322
Molecular FormulaC8H16O3S2
Molecular Weight224.35 g/mol
Exact Mass224.05
IUPAC Name2-hydroxy-2,2-bis(propylsulfanyl)acetic acid
SMILESCCCSC(O)(SCCC)C(=O)O
InChIInChI=1S/C8H16O3S2/c1-3-5-12-8(11,7(9)10)13-6-4-2/h11H,3-6H2,1-2H3,(H,9,10)
InChIKeyPUAZCXMZNIRTAX-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid
CID 22714858
1-propylsulfanylpropane-1,1,2,2-tetrol
CID 54159409
2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114987629
2-hydroxy-2-pentylheptanoic acid
CID 18462857
bis(propylsulfanyl)methanone
CID 536266
2-(hydroxymethyl)-2-propylsulfanylpropane-1,3-diol
CID 13136534
2-ethylsulfanyl-2-methylhexanoic acid
CID 167523833
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2-dodecylsulfanyl-2-hydroxybutanedioic acid
CID 18762310
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid?
The IUPAC name of 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid (CID 174776322) is 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid?
The canonical SMILES for 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid is CCCSC(O)(SCCC)C(=O)O.
What is the InChIKey of 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid?
The InChIKey is PUAZCXMZNIRTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S2/c1-3-5-12-8(11,7(9)10)13-6-4-2/h11H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid?
2-hydroxy-2,2-bis(propylsulfanyl)acetic acid has a molecular weight of 224.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,2-bis(propylsulfanyl)acetic acid is sourced from PubChem (CID 174776322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).