bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate

C4H11O4PS4 — CID 87914341

IUPACbis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate
SMILESO=P(O)(OC(S)CS)OC(S)CS
InChIInChI=1S/C4H11O4PS4/c5-9(6,7-3(12)1-10)8-4(13)2-11/h3-4,10-13H,1-2H2,(H,5,6)
InChIKeyOPFRWVPAHYABSO-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.49
Rot. Bonds6

About bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate

bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate (PubChem CID 87914341) has the molecular formula C4H11O4PS4 and a molecular weight of 282.37 g/mol. Its IUPAC name is bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate
PubChem CID87914341
Molecular FormulaC4H11O4PS4
Molecular Weight282.37 g/mol
Exact Mass281.93
IUPAC Namebis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate
SMILESO=P(O)(OC(S)CS)OC(S)CS
InChIInChI=1S/C4H11O4PS4/c5-9(6,7-3(12)1-10)8-4(13)2-11/h3-4,10-13H,1-2H2,(H,5,6)
InChIKeyOPFRWVPAHYABSO-UHFFFAOYSA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(sulfanyl)butane-2,3-diol;phosphoric acid
CID 175430478
diheptan-4-yl hydrogen phosphate
CID 22497552
(3-amino-4-sulfanylbutyl)phosphonic acid
CID 10352382
dipropan-2-yl hydrogen phosphate;N-methylmethanamine
CID 14117486
sodium;2-aminoethanethiol;phosphoric acid
CID 23615661
ethanethiol;phosphoric acid
CID 175577772
1-hydroxypropyl 6-sulfanylhexan-2-yl hydrogen phosphate
CID 139774347
(1-amino-2-hydroxyethyl) dihydrogen phosphate
CID 139774346
[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57267025
phosphono (2R)-2-acetamido-3-sulfanylpropanoate
CID 174794076
(1-amino-2-iodoethyl) dihydrogen phosphate
CID 134603273
(2R,3R,4R,5R)-1,3,4,6-tetrakis(sulfanyl)hexane-2,5-diol
CID 119097548

Frequently Asked Questions

What is the IUPAC name of bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate?
The IUPAC name of bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate (CID 87914341) is bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate.
What is the SMILES notation for bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate?
The canonical SMILES for bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate is O=P(O)(OC(S)CS)OC(S)CS.
What is the InChIKey of bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate?
The InChIKey is OPFRWVPAHYABSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O4PS4/c5-9(6,7-3(12)1-10)8-4(13)2-11/h3-4,10-13H,1-2H2,(H,5,6).
What are the key properties of bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate?
bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate has a molecular weight of 282.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,2-bis(sulfanyl)ethyl] hydrogen phosphate is sourced from PubChem (CID 87914341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).