2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid

C10H8N2O2S3 — CID 2080951

IUPAC2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C10H8N2O2S3/c13-8(14)6-16-9-11-12(10(15)17-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKeyMEPMPDDNJUVAFU-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.84
Rot. Bonds4

About 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (PubChem CID 2080951) has the molecular formula C10H8N2O2S3 and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
PubChem CID2080951
Molecular FormulaC10H8N2O2S3
Molecular Weight284.39 g/mol
Exact Mass283.97
IUPAC Name2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C10H8N2O2S3/c13-8(14)6-16-9-11-12(10(15)17-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKeyMEPMPDDNJUVAFU-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (CID 2080951) is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid is O=C(O)CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is MEPMPDDNJUVAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S3/c13-8(14)6-16-9-11-12(10(15)17-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14).
What are the key properties of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid?
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 284.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 2080951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).