2-hydroxysulfonothioyloxy-N-methylethanamine

C3H9NO3S2 — CID 140635513

IUPAC2-hydroxysulfonothioyloxy-N-methylethanamine
SMILESCNCCOS(=O)(O)=S
InChIInChI=1S/C3H9NO3S2/c1-4-2-3-7-9(5,6)8/h4H,2-3H2,1H3,(H,5,6,8)
InChIKeyUYGXWEHFLRVOQT-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.64
Rot. Bonds4

About 2-hydroxysulfonothioyloxy-N-methylethanamine

2-hydroxysulfonothioyloxy-N-methylethanamine (PubChem CID 140635513) has the molecular formula C3H9NO3S2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-hydroxysulfonothioyloxy-N-methylethanamine.

Molecular Properties

Compound Name2-hydroxysulfonothioyloxy-N-methylethanamine
PubChem CID140635513
Molecular FormulaC3H9NO3S2
Molecular Weight171.24 g/mol
Exact Mass171.00
IUPAC Name2-hydroxysulfonothioyloxy-N-methylethanamine
SMILESCNCCOS(=O)(O)=S
InChIInChI=1S/C3H9NO3S2/c1-4-2-3-7-9(5,6)8/h4H,2-3H2,1H3,(H,5,6,8)
InChIKeyUYGXWEHFLRVOQT-UHFFFAOYSA-N
XLogP-0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethoxy-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 20526997
barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane
CID 173237686
4-hydroxysulfonothioyloxybutan-2-one
CID 161326060
(2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine
CID 90477658
hydroxy-oxo-pent-3-enoxy-sulfanylidene-λ6-sulfane
CID 54564918
9-(methylamino)nonyl methanesulfonate
CID 122424861
N-methylpropan-1-amine;sulfuric acid
CID 159819552
2-(methylamino)ethanol;methyl hydrogen sulfate
CID 86001680
azane;2-(methylamino)ethanol;sulfuric acid
CID 175379230
CID 87316940
CID 87316940
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
N-methyl-2-(2-methylsulfonylethoxy)ethanamine
CID 62335675

Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfonothioyloxy-N-methylethanamine?
The IUPAC name of 2-hydroxysulfonothioyloxy-N-methylethanamine (CID 140635513) is 2-hydroxysulfonothioyloxy-N-methylethanamine.
What is the SMILES notation for 2-hydroxysulfonothioyloxy-N-methylethanamine?
The canonical SMILES for 2-hydroxysulfonothioyloxy-N-methylethanamine is CNCCOS(=O)(O)=S.
What is the InChIKey of 2-hydroxysulfonothioyloxy-N-methylethanamine?
The InChIKey is UYGXWEHFLRVOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S2/c1-4-2-3-7-9(5,6)8/h4H,2-3H2,1H3,(H,5,6,8).
What are the key properties of 2-hydroxysulfonothioyloxy-N-methylethanamine?
2-hydroxysulfonothioyloxy-N-methylethanamine has a molecular weight of 171.24 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfonothioyloxy-N-methylethanamine is sourced from PubChem (CID 140635513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).