1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid

C4H13O6PS2 — CID 175430478

IUPAC1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid
SMILESO=P(O)(O)O.OC(CS)C(O)CS
InChIInChI=1S/C4H10O2S2.H3O4P/c5-3(1-7)4(6)2-8;1-5(2,3)4/h3-8H,1-2H2;(H3,1,2,3,4)
InChIKeyCFUOWBAYVOODMT-UHFFFAOYSA-N
MW252.25 g/mol
LogP-1.36
Rot. Bonds3

About 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid

1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid (PubChem CID 175430478) has the molecular formula C4H13O6PS2 and a molecular weight of 252.25 g/mol. Its IUPAC name is 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid.

Molecular Properties

Compound Name1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid
PubChem CID175430478
Molecular FormulaC4H13O6PS2
Molecular Weight252.25 g/mol
Exact Mass251.99
IUPAC Name1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid
SMILESO=P(O)(O)O.OC(CS)C(O)CS
InChIInChI=1S/C4H10O2S2.H3O4P/c5-3(1-7)4(6)2-8;1-5(2,3)4/h3-8H,1-2H2;(H3,1,2,3,4)
InChIKeyCFUOWBAYVOODMT-UHFFFAOYSA-N
XLogP-1.36
TPSA118.22 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.25
LogP ≤ 5-1.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;sulfane
CID 90205919
CID 172754497
CID 172754497
(2R,3R)-4-sulfanylbutane-1,2,3-triol
CID 20617781
(2S,3R,4S,5R)-1,6-bis(sulfanyl)hexane-2,3,4,5-tetrol
CID 3053653
ethanethiol;phosphoric acid
CID 175577772
CID 174870249
CID 174870249
(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;2-iodoacetamide
CID 87360048
bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate
CID 87914341
phosphoric acid;propane-1-thiol
CID 22065553
sodium;2-aminoethanethiol;phosphoric acid
CID 23615661
iron;phosphoric acid;propane-1,2,3-triol
CID 160506049
CID 87292853
CID 87292853

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid?
The IUPAC name of 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid (CID 175430478) is 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid.
What is the SMILES notation for 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid?
The canonical SMILES for 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid is O=P(O)(O)O.OC(CS)C(O)CS.
What is the InChIKey of 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid?
The InChIKey is CFUOWBAYVOODMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S2.H3O4P/c5-3(1-7)4(6)2-8;1-5(2,3)4/h3-8H,1-2H2;(H3,1,2,3,4).
What are the key properties of 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid?
1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid has a molecular weight of 252.25 g/mol, XLogP of -1.36, 3 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid is sourced from PubChem (CID 175430478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).