22-chlorodocosane-1-thiol

C22H45ClS — CID 87680961

IUPAC22-chlorodocosane-1-thiol
SMILESSCCCCCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C22H45ClS/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24/h24H,1-22H2
InChIKeyXNAZGBLEQANMNA-UHFFFAOYSA-N
MW377.12 g/mol
LogP8.96
Rot. Bonds21

About 22-chlorodocosane-1-thiol

22-chlorodocosane-1-thiol (PubChem CID 87680961) has the molecular formula C22H45ClS and a molecular weight of 377.12 g/mol. Its IUPAC name is 22-chlorodocosane-1-thiol.

Molecular Properties

Compound Name22-chlorodocosane-1-thiol
PubChem CID87680961
Molecular FormulaC22H45ClS
Molecular Weight377.12 g/mol
Exact Mass376.29
IUPAC Name22-chlorodocosane-1-thiol
SMILESSCCCCCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C22H45ClS/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24/h24H,1-22H2
InChIKeyXNAZGBLEQANMNA-UHFFFAOYSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.12
LogP ≤ 58.96
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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Frequently Asked Questions

What is the IUPAC name of 22-chlorodocosane-1-thiol?
The IUPAC name of 22-chlorodocosane-1-thiol (CID 87680961) is 22-chlorodocosane-1-thiol.
What is the SMILES notation for 22-chlorodocosane-1-thiol?
The canonical SMILES for 22-chlorodocosane-1-thiol is SCCCCCCCCCCCCCCCCCCCCCCCl.
What is the InChIKey of 22-chlorodocosane-1-thiol?
The InChIKey is XNAZGBLEQANMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45ClS/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24/h24H,1-22H2.
What are the key properties of 22-chlorodocosane-1-thiol?
22-chlorodocosane-1-thiol has a molecular weight of 377.12 g/mol, XLogP of 8.96, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-chlorodocosane-1-thiol is sourced from PubChem (CID 87680961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).