2-methylsulfanylethyl hydrogen sulfate

C3H8O4S2 — CID 59815369

IUPAC2-methylsulfanylethyl hydrogen sulfate
SMILESCSCCOS(=O)(=O)O
InChIInChI=1S/C3H8O4S2/c1-8-3-2-7-9(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKeyHDXFWBXRZHKNRQ-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.17
Rot. Bonds4

About 2-methylsulfanylethyl hydrogen sulfate

2-methylsulfanylethyl hydrogen sulfate (PubChem CID 59815369) has the molecular formula C3H8O4S2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-methylsulfanylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-methylsulfanylethyl hydrogen sulfate
PubChem CID59815369
Molecular FormulaC3H8O4S2
Molecular Weight172.23 g/mol
Exact Mass171.99
IUPAC Name2-methylsulfanylethyl hydrogen sulfate
SMILESCSCCOS(=O)(=O)O
InChIInChI=1S/C3H8O4S2/c1-8-3-2-7-9(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKeyHDXFWBXRZHKNRQ-UHFFFAOYSA-N
XLogP0.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methylsulfanylethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl hydrogen sulfate;hydrate
CID 88639002
methanamine;propyl hydrogen sulfate
CID 174898654
2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
3,3-dimethylbutyl hydrogen sulfate
CID 22662185
butyl hydrogen sulfate;phosphane
CID 173112718
acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
CID 173464262
dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
CID 59371914
ethyl hydrogen sulfate
CID 6004
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045107
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
2-[2-(2-methoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 59816255
butyl hydrogen sulfate;heptane
CID 175360663

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl hydrogen sulfate?
The IUPAC name of 2-methylsulfanylethyl hydrogen sulfate (CID 59815369) is 2-methylsulfanylethyl hydrogen sulfate.
What is the SMILES notation for 2-methylsulfanylethyl hydrogen sulfate?
The canonical SMILES for 2-methylsulfanylethyl hydrogen sulfate is CSCCOS(=O)(=O)O.
What is the InChIKey of 2-methylsulfanylethyl hydrogen sulfate?
The InChIKey is HDXFWBXRZHKNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4S2/c1-8-3-2-7-9(4,5)6/h2-3H2,1H3,(H,4,5,6).
What are the key properties of 2-methylsulfanylethyl hydrogen sulfate?
2-methylsulfanylethyl hydrogen sulfate has a molecular weight of 172.23 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl hydrogen sulfate is sourced from PubChem (CID 59815369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).