2-(thiocyanatoamino)ethanesulfonic acid

C3H6N2O3S2 — CID 149434490

IUPAC2-(thiocyanatoamino)ethanesulfonic acid
SMILESN#CSNCCS(=O)(=O)O
InChIInChI=1S/C3H6N2O3S2/c4-3-9-5-1-2-10(6,7)8/h5H,1-2H2,(H,6,7,8)
InChIKeyDESGRZDDPRVTNO-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.41
Rot. Bonds4

About 2-(thiocyanatoamino)ethanesulfonic acid

2-(thiocyanatoamino)ethanesulfonic acid (PubChem CID 149434490) has the molecular formula C3H6N2O3S2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-(thiocyanatoamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(thiocyanatoamino)ethanesulfonic acid
PubChem CID149434490
Molecular FormulaC3H6N2O3S2
Molecular Weight182.23 g/mol
Exact Mass181.98
IUPAC Name2-(thiocyanatoamino)ethanesulfonic acid
SMILESN#CSNCCS(=O)(=O)O
InChIInChI=1S/C3H6N2O3S2/c4-3-9-5-1-2-10(6,7)8/h5H,1-2H2,(H,6,7,8)
InChIKeyDESGRZDDPRVTNO-UHFFFAOYSA-N
XLogP-0.41
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(chloroamino)ethanesulfonic acid;hydrate
CID 87268838
2-(chloroamino)ethanesulfonic acid
CID 143011551
methane;2-(methylamino)ethanesulfonic acid
CID 160562467
CID 87316940
CID 87316940
2-(carboxyamino)ethanesulfonic acid
CID 22476560
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
disodium;hydride;2-(methylamino)ethanesulfonic acid
CID 173271424
2-(dodecanoylsulfanylamino)ethanesulfonic acid
CID 19975101
ethane-1,2-disulfonic acid;methane
CID 161397392
pentane-1,5-disulfonic acid;hydrate
CID 133062445
CID 87664678
CID 87664678
2-(dithiocarboxyamino)ethanesulfonic acid
CID 3037748

Frequently Asked Questions

What is the IUPAC name of 2-(thiocyanatoamino)ethanesulfonic acid?
The IUPAC name of 2-(thiocyanatoamino)ethanesulfonic acid (CID 149434490) is 2-(thiocyanatoamino)ethanesulfonic acid.
What is the SMILES notation for 2-(thiocyanatoamino)ethanesulfonic acid?
The canonical SMILES for 2-(thiocyanatoamino)ethanesulfonic acid is N#CSNCCS(=O)(=O)O.
What is the InChIKey of 2-(thiocyanatoamino)ethanesulfonic acid?
The InChIKey is DESGRZDDPRVTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O3S2/c4-3-9-5-1-2-10(6,7)8/h5H,1-2H2,(H,6,7,8).
What are the key properties of 2-(thiocyanatoamino)ethanesulfonic acid?
2-(thiocyanatoamino)ethanesulfonic acid has a molecular weight of 182.23 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiocyanatoamino)ethanesulfonic acid is sourced from PubChem (CID 149434490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).