[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate

C9H18O5S — CID 155664820

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C9H18O5S/c1-2-7(15)8(13)14-6-9(3-10,4-11)5-12/h7,10-12,15H,2-6H2,1H3
InChIKeySCKHCDZDSBLBQH-UHFFFAOYSA-N
MW238.30 g/mol
LogP-0.80
Rot. Bonds7

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate (PubChem CID 155664820) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate
PubChem CID155664820
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C9H18O5S/c1-2-7(15)8(13)14-6-9(3-10,4-11)5-12/h7,10-12,15H,2-6H2,1H3
InChIKeySCKHCDZDSBLBQH-UHFFFAOYSA-N
XLogP-0.80
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid)
CID 173032700
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxy-2-(tetrasulfanyl)acetate
CID 141080085
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
hexyl 2-sulfanylbutanoate;silver
CID 87502481
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-tris(sulfanyl)propanoate
CID 54558149
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)
CID 173022435
1-(2-sulfanylbutanoyloxy)octyl 2-sulfanylbutanoate
CID 91383301
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
2,2-bis(hydroxymethyl)butyl 2,2-bis(sulfanyl)-2-sulfanyloxyacetate
CID 87135604
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-(2-hydroxyphenyl)propanoate
CID 175890281

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate (CID 155664820) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate is CCC(S)C(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate?
The InChIKey is SCKHCDZDSBLBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c1-2-7(15)8(13)14-6-9(3-10,4-11)5-12/h7,10-12,15H,2-6H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate has a molecular weight of 238.30 g/mol, XLogP of -0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-sulfanylbutanoate is sourced from PubChem (CID 155664820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).