20-bromoicosane-1-thiol

C20H41BrS — CID 87682083

IUPAC20-bromoicosane-1-thiol
SMILESSCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C20H41BrS/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h22H,1-20H2
InChIKeyBMYOERWIWDVEBI-UHFFFAOYSA-N
MW393.52 g/mol
LogP8.33
Rot. Bonds19

About 20-bromoicosane-1-thiol

20-bromoicosane-1-thiol (PubChem CID 87682083) has the molecular formula C20H41BrS and a molecular weight of 393.52 g/mol. Its IUPAC name is 20-bromoicosane-1-thiol.

Molecular Properties

Compound Name20-bromoicosane-1-thiol
PubChem CID87682083
Molecular FormulaC20H41BrS
Molecular Weight393.52 g/mol
Exact Mass392.21
IUPAC Name20-bromoicosane-1-thiol
SMILESSCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C20H41BrS/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h22H,1-20H2
InChIKeyBMYOERWIWDVEBI-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 58.33
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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CID 87685338
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CID 87683296
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octatriacontane-1,38-dithiol
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tetracosane-1,24-dithiol
CID 87293915
10-bromodecyl(trimethyl)azanium;trimethyl(10-sulfanyldecyl)azanium;dibromide
CID 142202245
nonane-1,9-dithiol;silver
CID 87575502
1,5-dibromopentane;molecular nitrogen
CID 164869645
1,13-bis(sulfanyl)tridecan-7-one
CID 151077542
1-(9-bromononoxy)octan-1-ol;hexane-1-thiol
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decane-1-thiol;undecane-1-thiol
CID 174806736

Frequently Asked Questions

What is the IUPAC name of 20-bromoicosane-1-thiol?
The IUPAC name of 20-bromoicosane-1-thiol (CID 87682083) is 20-bromoicosane-1-thiol.
What is the SMILES notation for 20-bromoicosane-1-thiol?
The canonical SMILES for 20-bromoicosane-1-thiol is SCCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 20-bromoicosane-1-thiol?
The InChIKey is BMYOERWIWDVEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41BrS/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h22H,1-20H2.
What are the key properties of 20-bromoicosane-1-thiol?
20-bromoicosane-1-thiol has a molecular weight of 393.52 g/mol, XLogP of 8.33, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromoicosane-1-thiol is sourced from PubChem (CID 87682083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).