O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate

C8H16O4S — CID 19756005

IUPACO-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate
SMILESCC(C)OC(C)OC(=S)C(O)CO
InChIInChI=1S/C8H16O4S/c1-5(2)11-6(3)12-8(13)7(10)4-9/h5-7,9-10H,4H2,1-3H3
InChIKeyNWAXOCDVYACBFP-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.45
Rot. Bonds5

About O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate

O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate (PubChem CID 19756005) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate.

Molecular Properties

Compound NameO-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate
PubChem CID19756005
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC NameO-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate
SMILESCC(C)OC(C)OC(=S)C(O)CO
InChIInChI=1S/C8H16O4S/c1-5(2)11-6(3)12-8(13)7(10)4-9/h5-7,9-10H,4H2,1-3H3
InChIKeyNWAXOCDVYACBFP-UHFFFAOYSA-N
XLogP0.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethanol;1-propan-2-yloxyethanol
CID 87638042
2-(1-propan-2-yloxyethoxy)propane;titanium
CID 174925099
2,3-dihydroxypropanethioyl 2,2-bis(sulfanyl)acetate
CID 141033037
(2S,3S)-2-propan-2-yloxypentane-1,3-diol
CID 58078764
(3S)-4-propan-2-yloxypentane-1,2,3,5-tetrol
CID 88926803
4-propan-2-yloxy-2-(1-propan-2-yloxyethyl)hexane-1,5-diol
CID 139459670
methanol;propan-2-ol;2-propan-2-yloxypropane
CID 88645420
O-(1-aminoethyl) 2-hydroxypropanethioate
CID 87565384
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
ethanethioyl 2,3-dihydroxypropanoate
CID 141091058
propane-1,2-diol
CID 23506506
O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate
CID 141169571

Frequently Asked Questions

What is the IUPAC name of O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate?
The IUPAC name of O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate (CID 19756005) is O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate.
What is the SMILES notation for O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate?
The canonical SMILES for O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate is CC(C)OC(C)OC(=S)C(O)CO.
What is the InChIKey of O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate?
The InChIKey is NWAXOCDVYACBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-5(2)11-6(3)12-8(13)7(10)4-9/h5-7,9-10H,4H2,1-3H3.
What are the key properties of O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate?
O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate has a molecular weight of 208.28 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-propan-2-yloxyethyl) 2,3-dihydroxypropanethioate is sourced from PubChem (CID 19756005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).