7-bromo-1-(tritiomethylsulfanyl)hept-1-yne

C8H13BrS — CID 59073174

IUPAC7-bromo-1-(tritiomethylsulfanyl)hept-1-yne
SMILES[3H]CSC#CCCCCCBr
InChIInChI=1S/C8H13BrS/c1-10-8-6-4-2-3-5-7-9/h2-5,7H2,1H3/i1T
InChIKeySVZTWFJJTLPZNJ-CNRUNOGKSA-N
MW223.17 g/mol
LogP3.27
Rot. Bonds5

About 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne

7-bromo-1-(tritiomethylsulfanyl)hept-1-yne (PubChem CID 59073174) has the molecular formula C8H13BrS and a molecular weight of 223.17 g/mol. Its IUPAC name is 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne.

Molecular Properties

Compound Name7-bromo-1-(tritiomethylsulfanyl)hept-1-yne
PubChem CID59073174
Molecular FormulaC8H13BrS
Molecular Weight223.17 g/mol
Exact Mass222.00
IUPAC Name7-bromo-1-(tritiomethylsulfanyl)hept-1-yne
SMILES[3H]CSC#CCCCCCBr
InChIInChI=1S/C8H13BrS/c1-10-8-6-4-2-3-5-7-9/h2-5,7H2,1H3/i1T
InChIKeySVZTWFJJTLPZNJ-CNRUNOGKSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne?
The IUPAC name of 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne (CID 59073174) is 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne.
What is the SMILES notation for 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne?
The canonical SMILES for 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne is [3H]CSC#CCCCCCBr.
What is the InChIKey of 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne?
The InChIKey is SVZTWFJJTLPZNJ-CNRUNOGKSA-N. The full InChI is InChI=1S/C8H13BrS/c1-10-8-6-4-2-3-5-7-9/h2-5,7H2,1H3/i1T.
What are the key properties of 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne?
7-bromo-1-(tritiomethylsulfanyl)hept-1-yne has a molecular weight of 223.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(tritiomethylsulfanyl)hept-1-yne is sourced from PubChem (CID 59073174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).