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

C11H10N2O2S3 — CID 2558549

IUPACmethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C11H10N2O2S3/c1-15-9(14)7-17-10-12-13(11(16)18-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyWCKACYCGDCTWKF-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.93
Rot. Bonds4

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

methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 2558549) has the molecular formula C11H10N2O2S3 and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
PubChem CID2558549
Molecular FormulaC11H10N2O2S3
Molecular Weight298.41 g/mol
Exact Mass297.99
IUPAC Namemethyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C11H10N2O2S3/c1-15-9(14)7-17-10-12-13(11(16)18-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyWCKACYCGDCTWKF-UHFFFAOYSA-N
XLogP2.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 2558549) is methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is COC(=O)CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The InChIKey is WCKACYCGDCTWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S3/c1-15-9(14)7-17-10-12-13(11(16)18-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 298.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2558549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).