(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile

C11H8FN3S3 — CID 7528787

IUPAC(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C11H8FN3S3/c1-7(6-13)17-10-14-15(11(16)18-10)9-4-2-8(12)3-5-9/h2-5,7H,1H3/t7-/m0/s1
InChIKeyVPHSJTWOKZTXRR-ZETCQYMHSA-N
MW297.41 g/mol
LogP3.81
Rot. Bonds3

About (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile

(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (PubChem CID 7528787) has the molecular formula C11H8FN3S3 and a molecular weight of 297.41 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
PubChem CID7528787
Molecular FormulaC11H8FN3S3
Molecular Weight297.41 g/mol
Exact Mass296.99
IUPAC Name(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C11H8FN3S3/c1-7(6-13)17-10-14-15(11(16)18-10)9-4-2-8(12)3-5-9/h2-5,7H,1H3/t7-/m0/s1
InChIKeyVPHSJTWOKZTXRR-ZETCQYMHSA-N
XLogP3.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3h)-thione, potassium salt
CID 2775614
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
CID 2568375
Cyanomethyl N-methyl-N-phenylcarbamodithioate
CID 11543110
Methyl 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2539716
2-{[4-(4-Fluorophenyl)-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
CID 3865181
3-(4-Fluorophenyl)-5-[3-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 16275841
ethyl N-amino-N-(2,5-difluorophenyl)carbamodithioate
CID 19906340
3-(2-Fluorophenyl)-4,5-dimethyl-1,3-thiazole-2-thione
CID 90343176
5-[(2-Fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 2525772
4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazole-2-thiolate
CID 3589844
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4536382
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7063037

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (CID 7528787) is (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is C[C@@H](C#N)Sc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The InChIKey is VPHSJTWOKZTXRR-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H8FN3S3/c1-7(6-13)17-10-14-15(11(16)18-10)9-4-2-8(12)3-5-9/h2-5,7H,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile has a molecular weight of 297.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7528787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).