5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one

C9H7ClN2OS2 — CID 12526267

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one
SMILESO=c1nc(SCc2ccc(Cl)cc2)s[nH]1
InChIInChI=1S/C9H7ClN2OS2/c10-7-3-1-6(2-4-7)5-14-9-11-8(13)12-15-9/h1-4H,5H2,(H,12,13)
InChIKeyUOBUZGOMCUYWTB-UHFFFAOYSA-N
MW258.76 g/mol
LogP2.78
Rot. Bonds3

About 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one

5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one (PubChem CID 12526267) has the molecular formula C9H7ClN2OS2 and a molecular weight of 258.76 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one
PubChem CID12526267
Molecular FormulaC9H7ClN2OS2
Molecular Weight258.76 g/mol
Exact Mass257.97
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one
SMILESO=c1nc(SCc2ccc(Cl)cc2)s[nH]1
InChIInChI=1S/C9H7ClN2OS2/c10-7-3-1-6(2-4-7)5-14-9-11-8(13)12-15-9/h1-4H,5H2,(H,12,13)
InChIKeyUOBUZGOMCUYWTB-UHFFFAOYSA-N
XLogP2.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one (CID 12526267) is 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one is O=c1nc(SCc2ccc(Cl)cc2)s[nH]1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one?
The InChIKey is UOBUZGOMCUYWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS2/c10-7-3-1-6(2-4-7)5-14-9-11-8(13)12-15-9/h1-4H,5H2,(H,12,13).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one?
5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one has a molecular weight of 258.76 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-thiadiazol-3-one is sourced from PubChem (CID 12526267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).