1-hydroxypropyl sulfanylmethyl sulfate

C4H10O5S2 — CID 139774359

IUPAC1-hydroxypropyl sulfanylmethyl sulfate
SMILESCCC(O)OS(=O)(=O)OCS
InChIInChI=1S/C4H10O5S2/c1-2-4(5)9-11(6,7)8-3-10/h4-5,10H,2-3H2,1H3
InChIKeyLPDHGXVSJZLMJJ-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.12
Rot. Bonds5

About 1-hydroxypropyl sulfanylmethyl sulfate

1-hydroxypropyl sulfanylmethyl sulfate (PubChem CID 139774359) has the molecular formula C4H10O5S2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-hydroxypropyl sulfanylmethyl sulfate.

Molecular Properties

Compound Name1-hydroxypropyl sulfanylmethyl sulfate
PubChem CID139774359
Molecular FormulaC4H10O5S2
Molecular Weight202.25 g/mol
Exact Mass202.00
IUPAC Name1-hydroxypropyl sulfanylmethyl sulfate
SMILESCCC(O)OS(=O)(=O)OCS
InChIInChI=1S/C4H10O5S2/c1-2-4(5)9-11(6,7)8-3-10/h4-5,10H,2-3H2,1H3
InChIKeyLPDHGXVSJZLMJJ-UHFFFAOYSA-N
XLogP-0.12
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxypropyl sulfanylmethyl sulfate?
The IUPAC name of 1-hydroxypropyl sulfanylmethyl sulfate (CID 139774359) is 1-hydroxypropyl sulfanylmethyl sulfate.
What is the SMILES notation for 1-hydroxypropyl sulfanylmethyl sulfate?
The canonical SMILES for 1-hydroxypropyl sulfanylmethyl sulfate is CCC(O)OS(=O)(=O)OCS.
What is the InChIKey of 1-hydroxypropyl sulfanylmethyl sulfate?
The InChIKey is LPDHGXVSJZLMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5S2/c1-2-4(5)9-11(6,7)8-3-10/h4-5,10H,2-3H2,1H3.
What are the key properties of 1-hydroxypropyl sulfanylmethyl sulfate?
1-hydroxypropyl sulfanylmethyl sulfate has a molecular weight of 202.25 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl sulfanylmethyl sulfate is sourced from PubChem (CID 139774359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).