1,4-bis(methylsulfanyl)butane-2,3-diol

C6H14O2S2 — CID 22969572

IUPAC1,4-bis(methylsulfanyl)butane-2,3-diol
SMILESCSCC(O)C(O)CSC
InChIInChI=1S/C6H14O2S2/c1-9-3-5(7)6(8)4-10-2/h5-8H,3-4H2,1-2H3
InChIKeyMNYLNBOVWUKINV-UHFFFAOYSA-N
MW182.31 g/mol
LogP0.43
Rot. Bonds5

About 1,4-bis(methylsulfanyl)butane-2,3-diol

1,4-bis(methylsulfanyl)butane-2,3-diol (PubChem CID 22969572) has the molecular formula C6H14O2S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1,4-bis(methylsulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name1,4-bis(methylsulfanyl)butane-2,3-diol
PubChem CID22969572
Molecular FormulaC6H14O2S2
Molecular Weight182.31 g/mol
Exact Mass182.04
IUPAC Name1,4-bis(methylsulfanyl)butane-2,3-diol
SMILESCSCC(O)C(O)CSC
InChIInChI=1S/C6H14O2S2/c1-9-3-5(7)6(8)4-10-2/h5-8H,3-4H2,1-2H3
InChIKeyMNYLNBOVWUKINV-UHFFFAOYSA-N
XLogP0.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(methylsulfanyl)butane-2,3-diol?
The IUPAC name of 1,4-bis(methylsulfanyl)butane-2,3-diol (CID 22969572) is 1,4-bis(methylsulfanyl)butane-2,3-diol.
What is the SMILES notation for 1,4-bis(methylsulfanyl)butane-2,3-diol?
The canonical SMILES for 1,4-bis(methylsulfanyl)butane-2,3-diol is CSCC(O)C(O)CSC.
What is the InChIKey of 1,4-bis(methylsulfanyl)butane-2,3-diol?
The InChIKey is MNYLNBOVWUKINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S2/c1-9-3-5(7)6(8)4-10-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,4-bis(methylsulfanyl)butane-2,3-diol?
1,4-bis(methylsulfanyl)butane-2,3-diol has a molecular weight of 182.31 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(methylsulfanyl)butane-2,3-diol is sourced from PubChem (CID 22969572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).