1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone

C14H12Cl2N2OS3 — CID 40951287

IUPAC1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
SMILESCSc1nsc(SCC(=O)c2ccc([C@H]3CC3(Cl)Cl)cc2)n1
InChIInChI=1S/C14H12Cl2N2OS3/c1-20-12-17-13(22-18-12)21-7-11(19)9-4-2-8(3-5-9)10-6-14(10,15)16/h2-5,10H,6-7H2,1H3/t10-/m1/s1
InChIKeyPHINRELIYFULFS-SNVBAGLBSA-N
MW391.37 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone

1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone (PubChem CID 40951287) has the molecular formula C14H12Cl2N2OS3 and a molecular weight of 391.37 g/mol. Its IUPAC name is 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
PubChem CID40951287
Molecular FormulaC14H12Cl2N2OS3
Molecular Weight391.37 g/mol
Exact Mass389.95
IUPAC Name1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
SMILESCSc1nsc(SCC(=O)c2ccc([C@H]3CC3(Cl)Cl)cc2)n1
InChIInChI=1S/C14H12Cl2N2OS3/c1-20-12-17-13(22-18-12)21-7-11(19)9-4-2-8(3-5-9)10-6-14(10,15)16/h2-5,10H,6-7H2,1H3/t10-/m1/s1
InChIKeyPHINRELIYFULFS-SNVBAGLBSA-N
XLogP4.90
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone (CID 40951287) is 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone is CSc1nsc(SCC(=O)c2ccc([C@H]3CC3(Cl)Cl)cc2)n1.
What is the InChIKey of 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
The InChIKey is PHINRELIYFULFS-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H12Cl2N2OS3/c1-20-12-17-13(22-18-12)21-7-11(19)9-4-2-8(3-5-9)10-6-14(10,15)16/h2-5,10H,6-7H2,1H3/t10-/m1/s1.
What are the key properties of 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone?
1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone has a molecular weight of 391.37 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 40951287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).