methyl 2-sulfanylethyl sulfate

C3H8O4S2 — CID 58758404

IUPACmethyl 2-sulfanylethyl sulfate
SMILESCOS(=O)(=O)OCCS
InChIInChI=1S/C3H8O4S2/c1-6-9(4,5)7-2-3-8/h8H,2-3H2,1H3
InChIKeyYVVRDGJHFZFKQT-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.18
Rot. Bonds4

About methyl 2-sulfanylethyl sulfate

methyl 2-sulfanylethyl sulfate (PubChem CID 58758404) has the molecular formula C3H8O4S2 and a molecular weight of 172.23 g/mol. Its IUPAC name is methyl 2-sulfanylethyl sulfate.

Molecular Properties

Compound Namemethyl 2-sulfanylethyl sulfate
PubChem CID58758404
Molecular FormulaC3H8O4S2
Molecular Weight172.23 g/mol
Exact Mass171.99
IUPAC Namemethyl 2-sulfanylethyl sulfate
SMILESCOS(=O)(=O)OCCS
InChIInChI=1S/C3H8O4S2/c1-6-9(4,5)7-2-3-8/h8H,2-3H2,1H3
InChIKeyYVVRDGJHFZFKQT-UHFFFAOYSA-N
XLogP-0.18
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl methyl sulfate
CID 54367099
azane;2-hydroxyethyl methyl sulfate
CID 87122976
dodecyl 2-sulfanylethyl sulfate
CID 88509684
2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 57352198
methyl 3-oxopropyl sulfate
CID 54346494
3,3-dihydroxypropyl methyl sulfate
CID 174855888
CID 158400651
CID 158400651
azane;methyl octadecyl sulfate
CID 89401609
3-cyanopropyl methyl sulfate
CID 54357579
3-aminopropyl methyl sulfate;N,N-dimethylmethanamine
CID 175534169
3-[difluoro(methyl)-λ4-sulfanyl]propyl methyl sulfate
CID 170264532
methyl 4-methoxysulfonyloxybutanoate
CID 154641568

Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanylethyl sulfate?
The IUPAC name of methyl 2-sulfanylethyl sulfate (CID 58758404) is methyl 2-sulfanylethyl sulfate.
What is the SMILES notation for methyl 2-sulfanylethyl sulfate?
The canonical SMILES for methyl 2-sulfanylethyl sulfate is COS(=O)(=O)OCCS.
What is the InChIKey of methyl 2-sulfanylethyl sulfate?
The InChIKey is YVVRDGJHFZFKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4S2/c1-6-9(4,5)7-2-3-8/h8H,2-3H2,1H3.
What are the key properties of methyl 2-sulfanylethyl sulfate?
methyl 2-sulfanylethyl sulfate has a molecular weight of 172.23 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylethyl sulfate is sourced from PubChem (CID 58758404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).