2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol

C8H13NO2S2 — CID 143699230

IUPAC2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol
SMILESCNC(CSc1cccs1)C(O)O
InChIInChI=1S/C8H13NO2S2/c1-9-6(8(10)11)5-13-7-3-2-4-12-7/h2-4,6,8-11H,5H2,1H3
InChIKeyUIHZOPSUWXNQCD-UHFFFAOYSA-N
MW219.33 g/mol
LogP0.74
Rot. Bonds5

About 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol

2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol (PubChem CID 143699230) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol.

Molecular Properties

Compound Name2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol
PubChem CID143699230
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol
SMILESCNC(CSc1cccs1)C(O)O
InChIInChI=1S/C8H13NO2S2/c1-9-6(8(10)11)5-13-7-3-2-4-12-7/h2-4,6,8-11H,5H2,1H3
InChIKeyUIHZOPSUWXNQCD-UHFFFAOYSA-N
XLogP0.74
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol?
The IUPAC name of 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol (CID 143699230) is 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol.
What is the SMILES notation for 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol?
The canonical SMILES for 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol is CNC(CSc1cccs1)C(O)O.
What is the InChIKey of 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol?
The InChIKey is UIHZOPSUWXNQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-9-6(8(10)11)5-13-7-3-2-4-12-7/h2-4,6,8-11H,5H2,1H3.
What are the key properties of 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol?
2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol has a molecular weight of 219.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-thiophen-2-ylsulfanylpropane-1,1-diol is sourced from PubChem (CID 143699230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).