4-bromo-4-hexadecylsulfanylthiane

C21H41BrS2 — CID 69250778

IUPAC4-bromo-4-hexadecylsulfanylthiane
SMILESCCCCCCCCCCCCCCCCSC1(Br)CCSCC1
InChIInChI=1S/C21H41BrS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-21(22)16-19-23-20-17-21/h2-20H2,1H3
InChIKeyGYWSDDUUKFEJGZ-UHFFFAOYSA-N
MW437.60 g/mol
LogP8.82
Rot. Bonds16

About 4-bromo-4-hexadecylsulfanylthiane

4-bromo-4-hexadecylsulfanylthiane (PubChem CID 69250778) has the molecular formula C21H41BrS2 and a molecular weight of 437.60 g/mol. Its IUPAC name is 4-bromo-4-hexadecylsulfanylthiane.

Molecular Properties

Compound Name4-bromo-4-hexadecylsulfanylthiane
PubChem CID69250778
Molecular FormulaC21H41BrS2
Molecular Weight437.60 g/mol
Exact Mass436.18
IUPAC Name4-bromo-4-hexadecylsulfanylthiane
SMILESCCCCCCCCCCCCCCCCSC1(Br)CCSCC1
InChIInChI=1S/C21H41BrS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-21(22)16-19-23-20-17-21/h2-20H2,1H3
InChIKeyGYWSDDUUKFEJGZ-UHFFFAOYSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-hexadecylsulfanylthiane?
The IUPAC name of 4-bromo-4-hexadecylsulfanylthiane (CID 69250778) is 4-bromo-4-hexadecylsulfanylthiane.
What is the SMILES notation for 4-bromo-4-hexadecylsulfanylthiane?
The canonical SMILES for 4-bromo-4-hexadecylsulfanylthiane is CCCCCCCCCCCCCCCCSC1(Br)CCSCC1.
What is the InChIKey of 4-bromo-4-hexadecylsulfanylthiane?
The InChIKey is GYWSDDUUKFEJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41BrS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-21(22)16-19-23-20-17-21/h2-20H2,1H3.
What are the key properties of 4-bromo-4-hexadecylsulfanylthiane?
4-bromo-4-hexadecylsulfanylthiane has a molecular weight of 437.60 g/mol, XLogP of 8.82, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-hexadecylsulfanylthiane is sourced from PubChem (CID 69250778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).