5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione

C10H9ClN2S3 — CID 30470106

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione
SMILESCn1nc(SCc2ccc(Cl)cc2)sc1=S
InChIInChI=1S/C10H9ClN2S3/c1-13-10(14)16-9(12-13)15-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyDFHSJOKNOODCNI-UHFFFAOYSA-N
MW288.85 g/mol
LogP4.16
Rot. Bonds3

About 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione

5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione (PubChem CID 30470106) has the molecular formula C10H9ClN2S3 and a molecular weight of 288.85 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione
PubChem CID30470106
Molecular FormulaC10H9ClN2S3
Molecular Weight288.85 g/mol
Exact Mass287.96
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione
SMILESCn1nc(SCc2ccc(Cl)cc2)sc1=S
InChIInChI=1S/C10H9ClN2S3/c1-13-10(14)16-9(12-13)15-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyDFHSJOKNOODCNI-UHFFFAOYSA-N
XLogP4.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.85
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione (CID 30470106) is 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione is Cn1nc(SCc2ccc(Cl)cc2)sc1=S.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione?
The InChIKey is DFHSJOKNOODCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S3/c1-13-10(14)16-9(12-13)15-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione?
5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione has a molecular weight of 288.85 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 30470106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).