5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole

C9H13ClN2S2 — CID 66139210

IUPAC5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESCC(CCCl)Sc1nc(C2CC2)ns1
InChIInChI=1S/C9H13ClN2S2/c1-6(4-5-10)13-9-11-8(12-14-9)7-2-3-7/h6-7H,2-5H2,1H3
InChIKeyDAGSMJSOOXUTFU-UHFFFAOYSA-N
MW248.80 g/mol
LogP3.53
Rot. Bonds5

About 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole

5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole (PubChem CID 66139210) has the molecular formula C9H13ClN2S2 and a molecular weight of 248.80 g/mol. Its IUPAC name is 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole
PubChem CID66139210
Molecular FormulaC9H13ClN2S2
Molecular Weight248.80 g/mol
Exact Mass248.02
IUPAC Name5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole
SMILESCC(CCCl)Sc1nc(C2CC2)ns1
InChIInChI=1S/C9H13ClN2S2/c1-6(4-5-10)13-9-11-8(12-14-9)7-2-3-7/h6-7H,2-5H2,1H3
InChIKeyDAGSMJSOOXUTFU-UHFFFAOYSA-N
XLogP3.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.80
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methylbutanoic acid
CID 105355212
N-(2-chloroethyl)-3-cyclopropyl-N-ethyl-1,2,4-thiadiazol-5-amine
CID 65277512
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetic acid
CID 65271895
3-cyclopropyl-N-(5-methylhexan-2-yl)-1,2,4-thiadiazol-5-amine
CID 65274507
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-methylbutan-2-ol
CID 65280315
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]butan-2-ol
CID 115681060
N-(2-chloroethyl)-N-cyclobutyl-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 102871748
1-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine
CID 65275684
5-chloro-3-(4-propylcyclohexyl)-1,2,4-thiadiazole
CID 65400393
3-cyclopropyl-N-(3-methylbutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 65271665
2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N-methylpentan-3-amine
CID 65280554
N-methyl-3-(4-propan-2-ylcyclohexyl)-1,2,4-thiadiazol-5-amine
CID 65400592

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole?
The IUPAC name of 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole (CID 66139210) is 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole is CC(CCCl)Sc1nc(C2CC2)ns1.
What is the InChIKey of 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole?
The InChIKey is DAGSMJSOOXUTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S2/c1-6(4-5-10)13-9-11-8(12-14-9)7-2-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole?
5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole has a molecular weight of 248.80 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutan-2-ylsulfanyl)-3-cyclopropyl-1,2,4-thiadiazole is sourced from PubChem (CID 66139210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).