(3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one

C12H9FN2O2S3 — CID 7536645

IUPAC(3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C12H9FN2O2S3/c13-7-1-3-8(4-2-7)15-12(18)20-11(14-15)19-9-5-6-17-10(9)16/h1-4,9H,5-6H2/t9-/m1/s1
InChIKeyJWDVJVRHISQMRZ-SECBINFHSA-N
MW328.42 g/mol
LogP3.21
Rot. Bonds3

About (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one

(3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one (PubChem CID 7536645) has the molecular formula C12H9FN2O2S3 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
PubChem CID7536645
Molecular FormulaC12H9FN2O2S3
Molecular Weight328.42 g/mol
Exact Mass327.98
IUPAC Name(3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C12H9FN2O2S3/c13-7-1-3-8(4-2-7)15-12(18)20-11(14-15)19-9-5-6-17-10(9)16/h1-4,9H,5-6H2/t9-/m1/s1
InChIKeyJWDVJVRHISQMRZ-SECBINFHSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.21
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 (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one (CID 7536645) is (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@H]1Sc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
The InChIKey is JWDVJVRHISQMRZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H9FN2O2S3/c13-7-1-3-8(4-2-7)15-12(18)20-11(14-15)19-9-5-6-17-10(9)16/h1-4,9H,5-6H2/t9-/m1/s1.
What are the key properties of (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one has a molecular weight of 328.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 7536645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).