2-(9-bromononylsulfanyl)-1,3-thiazole

C12H20BrNS2 — CID 105343460

IUPAC2-(9-bromononylsulfanyl)-1,3-thiazole
SMILESBrCCCCCCCCCSc1nccs1
InChIInChI=1S/C12H20BrNS2/c13-8-6-4-2-1-3-5-7-10-15-12-14-9-11-16-12/h9,11H,1-8,10H2
InChIKeyDRDFFLQZQQVAHK-UHFFFAOYSA-N
MW322.34 g/mol
LogP5.36
Rot. Bonds10

About 2-(9-bromononylsulfanyl)-1,3-thiazole

2-(9-bromononylsulfanyl)-1,3-thiazole (PubChem CID 105343460) has the molecular formula C12H20BrNS2 and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-(9-bromononylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(9-bromononylsulfanyl)-1,3-thiazole
PubChem CID105343460
Molecular FormulaC12H20BrNS2
Molecular Weight322.34 g/mol
Exact Mass321.02
IUPAC Name2-(9-bromononylsulfanyl)-1,3-thiazole
SMILESBrCCCCCCCCCSc1nccs1
InChIInChI=1S/C12H20BrNS2/c13-8-6-4-2-1-3-5-7-10-15-12-14-9-11-16-12/h9,11H,1-8,10H2
InChIKeyDRDFFLQZQQVAHK-UHFFFAOYSA-N
XLogP5.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.34
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 12923406
2-(3-azidopropylsulfanyl)-1,3-thiazole
CID 61397257
N-ethyl-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 61386176
2-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111465994
N-methyl-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 61386152
N-ethyl-5-(1,3-thiazol-2-ylsulfanyl)pentan-2-amine
CID 64626311
N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine
CID 115721327
2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
CID 146476592
3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine
CID 115721318
2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 106807442
[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 61220655
N-(1,3-thiazol-4-ylmethyl)-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 115635490

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromononylsulfanyl)-1,3-thiazole?
The IUPAC name of 2-(9-bromononylsulfanyl)-1,3-thiazole (CID 105343460) is 2-(9-bromononylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 2-(9-bromononylsulfanyl)-1,3-thiazole?
The canonical SMILES for 2-(9-bromononylsulfanyl)-1,3-thiazole is BrCCCCCCCCCSc1nccs1.
What is the InChIKey of 2-(9-bromononylsulfanyl)-1,3-thiazole?
The InChIKey is DRDFFLQZQQVAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNS2/c13-8-6-4-2-1-3-5-7-10-15-12-14-9-11-16-12/h9,11H,1-8,10H2.
What are the key properties of 2-(9-bromononylsulfanyl)-1,3-thiazole?
2-(9-bromononylsulfanyl)-1,3-thiazole has a molecular weight of 322.34 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromononylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 105343460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).