2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole

C12H13ClN2S3 — CID 138454431

IUPAC2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole
SMILESCCCCSSc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN2S3/c1-2-3-8-16-18-12-15-14-11(17-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyHWGUAQWTMXKTST-UHFFFAOYSA-N
MW316.90 g/mol
LogP5.40
Rot. Bonds6

About 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole

2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole (PubChem CID 138454431) has the molecular formula C12H13ClN2S3 and a molecular weight of 316.90 g/mol. Its IUPAC name is 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole
PubChem CID138454431
Molecular FormulaC12H13ClN2S3
Molecular Weight316.90 g/mol
Exact Mass315.99
IUPAC Name2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole
SMILESCCCCSSc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN2S3/c1-2-3-8-16-18-12-15-14-11(17-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyHWGUAQWTMXKTST-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.90
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chlorzolamide
CID 165323
5-(4-Chlorophenyl)-1,3,4-thiadiazol-2-amine
CID 668392
2-Chloro-5-phenyl-1,3,4-thiadiazole
CID 253145
2-Benzylsulfanyl-5-phenyl-1,3,4-thiadiazole
CID 22482115
2-(Methylthio)-5-(P-tolyl)-1,3,4-thiadiazole
CID 3555790
2-Chloro-5-(4-chlorophenyl)-1,3,4-thiadiazole
CID 13318775
1,3,4-Thiadiazole, 5-(4-chlorophenyl)-2-(dimethylamino)-
CID 3039977
Sbb059609
CID 2769382
2-[(4-Chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole
CID 42630851
2-(2-Chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
CID 42630852
2-[5-(4-Chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
CID 45263106
2-(2-Fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 139221813

Frequently Asked Questions

What is the IUPAC name of 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole (CID 138454431) is 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole is CCCCSSc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole?
The InChIKey is HWGUAQWTMXKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S3/c1-2-3-8-16-18-12-15-14-11(17-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole?
2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole has a molecular weight of 316.90 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butyldisulfanyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 138454431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).