1-(2-hydroxyethylsulfanyl)butane-2,3-diol

C6H14O3S — CID 23362546

IUPAC1-(2-hydroxyethylsulfanyl)butane-2,3-diol
SMILESCC(O)C(O)CSCCO
InChIInChI=1S/C6H14O3S/c1-5(8)6(9)4-10-3-2-7/h5-9H,2-4H2,1H3
InChIKeyUSKCETRUTCKNEV-UHFFFAOYSA-N
MW166.24 g/mol
LogP-0.55
Rot. Bonds5

About 1-(2-hydroxyethylsulfanyl)butane-2,3-diol

1-(2-hydroxyethylsulfanyl)butane-2,3-diol (PubChem CID 23362546) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfanyl)butane-2,3-diol
PubChem CID23362546
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name1-(2-hydroxyethylsulfanyl)butane-2,3-diol
SMILESCC(O)C(O)CSCCO
InChIInChI=1S/C6H14O3S/c1-5(8)6(9)4-10-3-2-7/h5-9H,2-4H2,1H3
InChIKeyUSKCETRUTCKNEV-UHFFFAOYSA-N
XLogP-0.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfanyl)butane-2,3-diol?
The IUPAC name of 1-(2-hydroxyethylsulfanyl)butane-2,3-diol (CID 23362546) is 1-(2-hydroxyethylsulfanyl)butane-2,3-diol.
What is the SMILES notation for 1-(2-hydroxyethylsulfanyl)butane-2,3-diol?
The canonical SMILES for 1-(2-hydroxyethylsulfanyl)butane-2,3-diol is CC(O)C(O)CSCCO.
What is the InChIKey of 1-(2-hydroxyethylsulfanyl)butane-2,3-diol?
The InChIKey is USKCETRUTCKNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-5(8)6(9)4-10-3-2-7/h5-9H,2-4H2,1H3.
What are the key properties of 1-(2-hydroxyethylsulfanyl)butane-2,3-diol?
1-(2-hydroxyethylsulfanyl)butane-2,3-diol has a molecular weight of 166.24 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylsulfanyl)butane-2,3-diol is sourced from PubChem (CID 23362546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).