5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione

C16H12Cl2N2OS3 — CID 3971776

IUPAC5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCCOc2ccccc2Cl)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2OS3/c17-11-5-7-12(8-6-11)20-16(22)24-15(19-20)23-10-9-21-14-4-2-1-3-13(14)18/h1-8H,9-10H2
InChIKeySMBDIUZPVUFZJJ-UHFFFAOYSA-N
MW415.39 g/mol
LogP6.14
Rot. Bonds6

About 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione

5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione (PubChem CID 3971776) has the molecular formula C16H12Cl2N2OS3 and a molecular weight of 415.39 g/mol. Its IUPAC name is 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
PubChem CID3971776
Molecular FormulaC16H12Cl2N2OS3
Molecular Weight415.39 g/mol
Exact Mass413.95
IUPAC Name5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCCOc2ccccc2Cl)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2OS3/c17-11-5-7-12(8-6-11)20-16(22)24-15(19-20)23-10-9-21-14-4-2-1-3-13(14)18/h1-8H,9-10H2
InChIKeySMBDIUZPVUFZJJ-UHFFFAOYSA-N
XLogP6.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 2091729
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
3-(4-chlorophenyl)-5-[(2R)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazole-2-thione
CID 99800776
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 126108109
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955221
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 18207019
N-(2-bromophenyl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2481446
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4045098
N-[(4-chlorophenyl)methyl]-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4648692
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2525801
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3948238

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione (CID 3971776) is 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione is S=c1sc(SCCOc2ccccc2Cl)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione?
The InChIKey is SMBDIUZPVUFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS3/c17-11-5-7-12(8-6-11)20-16(22)24-15(19-20)23-10-9-21-14-4-2-1-3-13(14)18/h1-8H,9-10H2.
What are the key properties of 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione?
5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione has a molecular weight of 415.39 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(4-chlorophenyl)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 3971776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).