1-(sulfanylmethylamino)ethanesulfonic acid

C3H9NO3S2 — CID 151053617

IUPAC1-(sulfanylmethylamino)ethanesulfonic acid
SMILESCC(NCS)S(=O)(=O)O
InChIInChI=1S/C3H9NO3S2/c1-3(4-2-8)9(5,6)7/h3-4,8H,2H2,1H3,(H,5,6,7)
InChIKeyMEQLKOKDRBMVRA-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.30
Rot. Bonds3

About 1-(sulfanylmethylamino)ethanesulfonic acid

1-(sulfanylmethylamino)ethanesulfonic acid (PubChem CID 151053617) has the molecular formula C3H9NO3S2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(sulfanylmethylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(sulfanylmethylamino)ethanesulfonic acid
PubChem CID151053617
Molecular FormulaC3H9NO3S2
Molecular Weight171.24 g/mol
Exact Mass171.00
IUPAC Name1-(sulfanylmethylamino)ethanesulfonic acid
SMILESCC(NCS)S(=O)(=O)O
InChIInChI=1S/C3H9NO3S2/c1-3(4-2-8)9(5,6)7/h3-4,8H,2H2,1H3,(H,5,6,7)
InChIKeyMEQLKOKDRBMVRA-UHFFFAOYSA-N
XLogP-0.30
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-Methyltaurine
CID 7882
CID 6994586
CID 6994586
Thiosulfuric acid (H2S2O3), S-(2-(methylamino)ethyl) ester
CID 70472
L-Homocysteine sulfonic acid
CID 21252279
Ethanesulfonic acid, 2-(ethylamino)-
CID 10176225
Ethanesulfonic acid, 2-(methylamino)-, ion(1-)
CID 22500965
Methylaminoathansulfosaure
CID 18457603
(1R)-1-amino-2-sulfanylethanesulfonic acid
CID 18632131
Methylaminopropane sulfonic acid
CID 22450813
2-[2,3-Bis(sulfanyl)propylamino]ethanesulfonic acid
CID 209443
N-(hydroxysulfonothioylmethyl)ethanamine
CID 54230974
N-methyltaurine sulfonamide
CID 129727144

Frequently Asked Questions

What is the IUPAC name of 1-(sulfanylmethylamino)ethanesulfonic acid?
The IUPAC name of 1-(sulfanylmethylamino)ethanesulfonic acid (CID 151053617) is 1-(sulfanylmethylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(sulfanylmethylamino)ethanesulfonic acid?
The canonical SMILES for 1-(sulfanylmethylamino)ethanesulfonic acid is CC(NCS)S(=O)(=O)O.
What is the InChIKey of 1-(sulfanylmethylamino)ethanesulfonic acid?
The InChIKey is MEQLKOKDRBMVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S2/c1-3(4-2-8)9(5,6)7/h3-4,8H,2H2,1H3,(H,5,6,7).
What are the key properties of 1-(sulfanylmethylamino)ethanesulfonic acid?
1-(sulfanylmethylamino)ethanesulfonic acid has a molecular weight of 171.24 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfanylmethylamino)ethanesulfonic acid is sourced from PubChem (CID 151053617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).