[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium

C10H11N4O5S6+ — CID 58721447

IUPAC[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium
SMILESCC(Sc1nnc(S[S+](O)c2nnc(SC(C)C(=O)O)s2)s1)C(=O)O
InChIInChI=1S/C10H10N4O5S6/c1-3(5(15)16)20-7-11-13-9(22-7)24-25(19)10-14-12-8(23-10)21-4(2)6(17)18/h3-4,19H,1-2H3,(H-,15,16,17,18)/p+1
InChIKeySFMGBRLZRMWMCN-UHFFFAOYSA-O
MW459.62 g/mol
LogP2.68
Rot. Bonds9

About [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium

[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium (PubChem CID 58721447) has the molecular formula C10H11N4O5S6+ and a molecular weight of 459.62 g/mol. Its IUPAC name is [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium.

Molecular Properties

Compound Name[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium
PubChem CID58721447
Molecular FormulaC10H11N4O5S6+
Molecular Weight459.62 g/mol
Exact Mass458.90
IUPAC Name[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium
SMILESCC(Sc1nnc(S[S+](O)c2nnc(SC(C)C(=O)O)s2)s1)C(=O)O
InChIInChI=1S/C10H10N4O5S6/c1-3(5(15)16)20-7-11-13-9(22-7)24-25(19)10-14-12-8(23-10)21-4(2)6(17)18/h3-4,19H,1-2H3,(H-,15,16,17,18)/p+1
InChIKeySFMGBRLZRMWMCN-UHFFFAOYSA-O
XLogP2.68
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium?
The IUPAC name of [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium (CID 58721447) is [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium.
What is the SMILES notation for [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium?
The canonical SMILES for [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium is CC(Sc1nnc(S[S+](O)c2nnc(SC(C)C(=O)O)s2)s1)C(=O)O.
What is the InChIKey of [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium?
The InChIKey is SFMGBRLZRMWMCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N4O5S6/c1-3(5(15)16)20-7-11-13-9(22-7)24-25(19)10-14-12-8(23-10)21-4(2)6(17)18/h3-4,19H,1-2H3,(H-,15,16,17,18)/p+1.
What are the key properties of [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium?
[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium has a molecular weight of 459.62 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-[[5-(1-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-hydroxysulfanium is sourced from PubChem (CID 58721447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).