guanidine;1-sulfanylpropane-1-sulfonic acid

C4H13N3O3S2 — CID 159644054

IUPACguanidine;1-sulfanylpropane-1-sulfonic acid
SMILESCCC(S)S(=O)(=O)O.[H]N=C(N)N
InChIInChI=1S/C3H8O3S2.CH5N3/c1-2-3(7)8(4,5)6;2-1(3)4/h3,7H,2H2,1H3,(H,4,5,6);(H5,2,3,4)
InChIKeyMQSNONXQJSBPTL-UHFFFAOYSA-N
MW215.30 g/mol
LogP-0.62
Rot. Bonds2

About guanidine;1-sulfanylpropane-1-sulfonic acid

guanidine;1-sulfanylpropane-1-sulfonic acid (PubChem CID 159644054) has the molecular formula C4H13N3O3S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is guanidine;1-sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Nameguanidine;1-sulfanylpropane-1-sulfonic acid
PubChem CID159644054
Molecular FormulaC4H13N3O3S2
Molecular Weight215.30 g/mol
Exact Mass215.04
IUPAC Nameguanidine;1-sulfanylpropane-1-sulfonic acid
SMILESCCC(S)S(=O)(=O)O.[H]N=C(N)N
InChIInChI=1S/C3H8O3S2.CH5N3/c1-2-3(7)8(4,5)6;2-1(3)4/h3,7H,2H2,1H3,(H,4,5,6);(H5,2,3,4)
InChIKeyMQSNONXQJSBPTL-UHFFFAOYSA-N
XLogP-0.62
TPSA130.26 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Guanidinium 1-propanesulfonate
CID 177256519
Einecs 282-180-2
CID 44153603
Guanidine;3-sulfanylpropane-1-sulfonic acid
CID 13862882
Ethanesulfonic acid;guanidine
CID 21459708
3-(Diaminomethylideneamino)sulfonylpropane-1-sulfonic acid
CID 88862945
3-Carbamimidoylselanylpropane-1-sulfonic acid
CID 154091685
Diaminomethylideneazanium;2-sulfanylethanesulfonate
CID 158163268
Guanidine;propane-1-sulfonic acid
CID 160643054
Guanidine;3-sulfanylidenepropane-1-sulfonic acid
CID 160783192
Diaminomethylideneazanium;1-sulfanylbutane-1-sulfonate
CID 162201314
3-Carbamimidoyloxysulfonylpropane-1-sulfonic acid
CID 174498925

Frequently Asked Questions

What is the IUPAC name of guanidine;1-sulfanylpropane-1-sulfonic acid?
The IUPAC name of guanidine;1-sulfanylpropane-1-sulfonic acid (CID 159644054) is guanidine;1-sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for guanidine;1-sulfanylpropane-1-sulfonic acid?
The canonical SMILES for guanidine;1-sulfanylpropane-1-sulfonic acid is CCC(S)S(=O)(=O)O.[H]N=C(N)N.
What is the InChIKey of guanidine;1-sulfanylpropane-1-sulfonic acid?
The InChIKey is MQSNONXQJSBPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S2.CH5N3/c1-2-3(7)8(4,5)6;2-1(3)4/h3,7H,2H2,1H3,(H,4,5,6);(H5,2,3,4).
What are the key properties of guanidine;1-sulfanylpropane-1-sulfonic acid?
guanidine;1-sulfanylpropane-1-sulfonic acid has a molecular weight of 215.30 g/mol, XLogP of -0.62, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;1-sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 159644054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).