1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate

C6H12O4S2 — CID 141238751

IUPAC1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate
SMILESCCCC(O)OC(=O)C(O)SS
InChIInChI=1S/C6H12O4S2/c1-2-3-4(7)10-5(8)6(9)12-11/h4,6-7,9,11H,2-3H2,1H3
InChIKeyPUHMDBFTMLCGHI-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.54
Rot. Bonds5

About 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate

1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate (PubChem CID 141238751) has the molecular formula C6H12O4S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate.

Molecular Properties

Compound Name1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate
PubChem CID141238751
Molecular FormulaC6H12O4S2
Molecular Weight212.29 g/mol
Exact Mass212.02
IUPAC Name1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate
SMILESCCCC(O)OC(=O)C(O)SS
InChIInChI=1S/C6H12O4S2/c1-2-3-4(7)10-5(8)6(9)12-11/h4,6-7,9,11H,2-3H2,1H3
InChIKeyPUHMDBFTMLCGHI-UHFFFAOYSA-N
XLogP0.54
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxybutoxymethanethioic S-acid
CID 156637313
bis(1-hydroxybutyl) hexanedioate
CID 88811322
1-hydroxybutyl 3-oxobutanoate
CID 19891073
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
1-hydroxybutyl tetradecanoate
CID 141075613
1-prop-1-en-2-yloxybutan-1-ol
CID 141138090
ethyl 2-ethylsulfanyl-2-hydroxyacetate
CID 174269935
bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate
CID 54562434
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
CID 88525550
1-hydroxybutyl benzoate
CID 23042733
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate
CID 150517152

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate?
The IUPAC name of 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate (CID 141238751) is 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate.
What is the SMILES notation for 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate?
The canonical SMILES for 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate is CCCC(O)OC(=O)C(O)SS.
What is the InChIKey of 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate?
The InChIKey is PUHMDBFTMLCGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S2/c1-2-3-4(7)10-5(8)6(9)12-11/h4,6-7,9,11H,2-3H2,1H3.
What are the key properties of 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate?
1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate has a molecular weight of 212.29 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate is sourced from PubChem (CID 141238751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).