2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole

C6H9BrN2S3 — CID 115382657

IUPAC2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCCCBr)s1
InChIInChI=1S/C6H9BrN2S3/c1-10-5-8-9-6(12-5)11-4-2-3-7/h2-4H2,1H3
InChIKeyRSYKFDIDAALQGL-UHFFFAOYSA-N
MW285.26 g/mol
LogP3.14
Rot. Bonds5

About 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole

2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 115382657) has the molecular formula C6H9BrN2S3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID115382657
Molecular FormulaC6H9BrN2S3
Molecular Weight285.26 g/mol
Exact Mass283.91
IUPAC Name2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCCCBr)s1
InChIInChI=1S/C6H9BrN2S3/c1-10-5-8-9-6(12-5)11-4-2-3-7/h2-4H2,1H3
InChIKeyRSYKFDIDAALQGL-UHFFFAOYSA-N
XLogP3.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-3-amine
CID 106808519
N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
CID 115383711
N-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentan-2-amine
CID 115384098
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383292
2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
CID 115383408
2-(methoxymethylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 22889812
3-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383736
3-methyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentane-1-thiol
CID 115384298
3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline
CID 113384454
1-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrazol-3-amine
CID 113298612
2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole
CID 20740540
2-but-2-ynylsulfanyl-5-methylsulfanyl-1,3,4-thiadiazole
CID 131019948

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole (CID 115382657) is 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(SCCCBr)s1.
What is the InChIKey of 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is RSYKFDIDAALQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2S3/c1-10-5-8-9-6(12-5)11-4-2-3-7/h2-4H2,1H3.
What are the key properties of 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole?
2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 285.26 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 115382657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).