37-chloroheptatriacontane-1-thiol

C37H75ClS — CID 87681348

IUPAC37-chloroheptatriacontane-1-thiol
SMILESSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C37H75ClS/c38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39/h39H,1-37H2
InChIKeyKTKDOSGWULAXIT-UHFFFAOYSA-N
MW587.53 g/mol
LogP14.81
Rot. Bonds36

About 37-chloroheptatriacontane-1-thiol

37-chloroheptatriacontane-1-thiol (PubChem CID 87681348) has the molecular formula C37H75ClS and a molecular weight of 587.53 g/mol. Its IUPAC name is 37-chloroheptatriacontane-1-thiol.

Molecular Properties

Compound Name37-chloroheptatriacontane-1-thiol
PubChem CID87681348
Molecular FormulaC37H75ClS
Molecular Weight587.53 g/mol
Exact Mass586.53
IUPAC Name37-chloroheptatriacontane-1-thiol
SMILESSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C37H75ClS/c38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39/h39H,1-37H2
InChIKeyKTKDOSGWULAXIT-UHFFFAOYSA-N
XLogP14.81
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 514.81
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 37-chloroheptatriacontane-1-thiol?
The IUPAC name of 37-chloroheptatriacontane-1-thiol (CID 87681348) is 37-chloroheptatriacontane-1-thiol.
What is the SMILES notation for 37-chloroheptatriacontane-1-thiol?
The canonical SMILES for 37-chloroheptatriacontane-1-thiol is SCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCl.
What is the InChIKey of 37-chloroheptatriacontane-1-thiol?
The InChIKey is KTKDOSGWULAXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75ClS/c38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39/h39H,1-37H2.
What are the key properties of 37-chloroheptatriacontane-1-thiol?
37-chloroheptatriacontane-1-thiol has a molecular weight of 587.53 g/mol, XLogP of 14.81, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 37-chloroheptatriacontane-1-thiol is sourced from PubChem (CID 87681348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).