38-bromooctatriacontane-1-thiol

C38H77BrS — CID 87685338

IUPAC38-bromooctatriacontane-1-thiol
SMILESSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C38H77BrS/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40/h40H,1-38H2
InChIKeyKCJXTJNKJHZZNT-UHFFFAOYSA-N
MW646.00 g/mol
LogP15.35
Rot. Bonds37

About 38-bromooctatriacontane-1-thiol

38-bromooctatriacontane-1-thiol (PubChem CID 87685338) has the molecular formula C38H77BrS and a molecular weight of 646.00 g/mol. Its IUPAC name is 38-bromooctatriacontane-1-thiol.

Molecular Properties

Compound Name38-bromooctatriacontane-1-thiol
PubChem CID87685338
Molecular FormulaC38H77BrS
Molecular Weight646.00 g/mol
Exact Mass644.49
IUPAC Name38-bromooctatriacontane-1-thiol
SMILESSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C38H77BrS/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40/h40H,1-38H2
InChIKeyKCJXTJNKJHZZNT-UHFFFAOYSA-N
XLogP15.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.00
LogP ≤ 515.35
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 38-bromooctatriacontane-1-thiol?
The IUPAC name of 38-bromooctatriacontane-1-thiol (CID 87685338) is 38-bromooctatriacontane-1-thiol.
What is the SMILES notation for 38-bromooctatriacontane-1-thiol?
The canonical SMILES for 38-bromooctatriacontane-1-thiol is SCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 38-bromooctatriacontane-1-thiol?
The InChIKey is KCJXTJNKJHZZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77BrS/c39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40/h40H,1-38H2.
What are the key properties of 38-bromooctatriacontane-1-thiol?
38-bromooctatriacontane-1-thiol has a molecular weight of 646.00 g/mol, XLogP of 15.35, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 38-bromooctatriacontane-1-thiol is sourced from PubChem (CID 87685338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).