1,4-bis(sulfanyl)butane-1,2-diol

C4H10O2S2 — CID 22316279

IUPAC1,4-bis(sulfanyl)butane-1,2-diol
SMILESOC(S)C(O)CCS
InChIInChI=1S/C4H10O2S2/c5-3(1-2-7)4(6)8/h3-8H,1-2H2
InChIKeyIXNBUJBBHBEYJP-UHFFFAOYSA-N
MW154.26 g/mol
LogP-0.08
Rot. Bonds3

About 1,4-bis(sulfanyl)butane-1,2-diol

1,4-bis(sulfanyl)butane-1,2-diol (PubChem CID 22316279) has the molecular formula C4H10O2S2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 1,4-bis(sulfanyl)butane-1,2-diol.

Molecular Properties

Compound Name1,4-bis(sulfanyl)butane-1,2-diol
PubChem CID22316279
Molecular FormulaC4H10O2S2
Molecular Weight154.26 g/mol
Exact Mass154.01
IUPAC Name1,4-bis(sulfanyl)butane-1,2-diol
SMILESOC(S)C(O)CCS
InChIInChI=1S/C4H10O2S2/c5-3(1-2-7)4(6)8/h3-8H,1-2H2
InChIKeyIXNBUJBBHBEYJP-UHFFFAOYSA-N
XLogP-0.08
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(sulfanyl)butane-1,2-diol?
The IUPAC name of 1,4-bis(sulfanyl)butane-1,2-diol (CID 22316279) is 1,4-bis(sulfanyl)butane-1,2-diol.
What is the SMILES notation for 1,4-bis(sulfanyl)butane-1,2-diol?
The canonical SMILES for 1,4-bis(sulfanyl)butane-1,2-diol is OC(S)C(O)CCS.
What is the InChIKey of 1,4-bis(sulfanyl)butane-1,2-diol?
The InChIKey is IXNBUJBBHBEYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S2/c5-3(1-2-7)4(6)8/h3-8H,1-2H2.
What are the key properties of 1,4-bis(sulfanyl)butane-1,2-diol?
1,4-bis(sulfanyl)butane-1,2-diol has a molecular weight of 154.26 g/mol, XLogP of -0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(sulfanyl)butane-1,2-diol is sourced from PubChem (CID 22316279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).