2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

C5H5N2O3S3- — CID 58721449

IUPAC2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCC(Sc1nnc(SO)s1)C(=O)[O-]
InChIInChI=1S/C5H6N2O3S3/c1-2(3(8)9)11-4-6-7-5(12-4)13-10/h2,10H,1H3,(H,8,9)/p-1
InChIKeySEMZDTWAXPDPNN-UHFFFAOYSA-M
MW237.31 g/mol
LogP0.33
Rot. Bonds4

About 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 58721449) has the molecular formula C5H5N2O3S3- and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID58721449
Molecular FormulaC5H5N2O3S3-
Molecular Weight237.31 g/mol
Exact Mass236.95
IUPAC Name2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCC(Sc1nnc(SO)s1)C(=O)[O-]
InChIInChI=1S/C5H6N2O3S3/c1-2(3(8)9)11-4-6-7-5(12-4)13-10/h2,10H,1H3,(H,8,9)/p-1
InChIKeySEMZDTWAXPDPNN-UHFFFAOYSA-M
XLogP0.33
TPSA86.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 58721449) is 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CC(Sc1nnc(SO)s1)C(=O)[O-].
What is the InChIKey of 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is SEMZDTWAXPDPNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2O3S3/c1-2(3(8)9)11-4-6-7-5(12-4)13-10/h2,10H,1H3,(H,8,9)/p-1.
What are the key properties of 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 237.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 58721449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).