1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol

C7H16O4S — CID 139527753

IUPAC1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol
SMILESCCSC(OCO)C(O)C(C)O
InChIInChI=1S/C7H16O4S/c1-3-12-7(11-4-8)6(10)5(2)9/h5-10H,3-4H2,1-2H3
InChIKeyWTDYLYLTKJZALB-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.23
Rot. Bonds6

About 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol

1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol (PubChem CID 139527753) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol.

Molecular Properties

Compound Name1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol
PubChem CID139527753
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol
SMILESCCSC(OCO)C(O)C(C)O
InChIInChI=1S/C7H16O4S/c1-3-12-7(11-4-8)6(10)5(2)9/h5-10H,3-4H2,1-2H3
InChIKeyWTDYLYLTKJZALB-UHFFFAOYSA-N
XLogP-0.23
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol?
The IUPAC name of 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol (CID 139527753) is 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol.
What is the SMILES notation for 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol?
The canonical SMILES for 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol is CCSC(OCO)C(O)C(C)O.
What is the InChIKey of 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol?
The InChIKey is WTDYLYLTKJZALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S/c1-3-12-7(11-4-8)6(10)5(2)9/h5-10H,3-4H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol?
1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol has a molecular weight of 196.27 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-1-(hydroxymethoxy)butane-2,3-diol is sourced from PubChem (CID 139527753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).