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

C5H6N2O3S3 — CID 58721450

IUPAC2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
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)
InChIKeySEMZDTWAXPDPNN-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.67
Rot. Bonds4

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

2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 58721450) has the molecular formula C5H6N2O3S3 and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
PubChem CID58721450
Molecular FormulaC5H6N2O3S3
Molecular Weight238.31 g/mol
Exact Mass237.95
IUPAC Name2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
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)
InChIKeySEMZDTWAXPDPNN-UHFFFAOYSA-N
XLogP1.67
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]propanoic acid?
The IUPAC name of 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid (CID 58721450) is 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid is CC(Sc1nnc(SO)s1)C(=O)O.
What is the InChIKey of 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is SEMZDTWAXPDPNN-UHFFFAOYSA-N. 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).
What are the key properties of 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 238.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxysulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 58721450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).