2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol

C10H22O4S — CID 88767613

IUPAC2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol
SMILESCC(O)C(CO)CSCC(CO)C(C)O
InChIInChI=1S/C10H22O4S/c1-7(13)9(3-11)5-15-6-10(4-12)8(2)14/h7-14H,3-6H2,1-2H3
InChIKeyZKCNLZIYLKZQFE-UHFFFAOYSA-N
MW238.35 g/mol
LogP-0.30
Rot. Bonds8

About 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol

2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol (PubChem CID 88767613) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol.

Molecular Properties

Compound Name2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol
PubChem CID88767613
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Name2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol
SMILESCC(O)C(CO)CSCC(CO)C(C)O
InChIInChI=1S/C10H22O4S/c1-7(13)9(3-11)5-15-6-10(4-12)8(2)14/h7-14H,3-6H2,1-2H3
InChIKeyZKCNLZIYLKZQFE-UHFFFAOYSA-N
XLogP-0.30
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol?
The IUPAC name of 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol (CID 88767613) is 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol.
What is the SMILES notation for 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol?
The canonical SMILES for 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol is CC(O)C(CO)CSCC(CO)C(C)O.
What is the InChIKey of 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol?
The InChIKey is ZKCNLZIYLKZQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-7(13)9(3-11)5-15-6-10(4-12)8(2)14/h7-14H,3-6H2,1-2H3.
What are the key properties of 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol?
2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol has a molecular weight of 238.35 g/mol, XLogP of -0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol is sourced from PubChem (CID 88767613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).