4-bromo-4-hexylsulfanylthiane

C11H21BrS2 — CID 68561605

IUPAC4-bromo-4-hexylsulfanylthiane
SMILESCCCCCCSC1(Br)CCSCC1
InChIInChI=1S/C11H21BrS2/c1-2-3-4-5-8-14-11(12)6-9-13-10-7-11/h2-10H2,1H3
InChIKeyMYGORCPIARMRME-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.92
Rot. Bonds6

About 4-bromo-4-hexylsulfanylthiane

4-bromo-4-hexylsulfanylthiane (PubChem CID 68561605) has the molecular formula C11H21BrS2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-bromo-4-hexylsulfanylthiane.

Molecular Properties

Compound Name4-bromo-4-hexylsulfanylthiane
PubChem CID68561605
Molecular FormulaC11H21BrS2
Molecular Weight297.33 g/mol
Exact Mass296.03
IUPAC Name4-bromo-4-hexylsulfanylthiane
SMILESCCCCCCSC1(Br)CCSCC1
InChIInChI=1S/C11H21BrS2/c1-2-3-4-5-8-14-11(12)6-9-13-10-7-11/h2-10H2,1H3
InChIKeyMYGORCPIARMRME-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.92
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'}

Analyze 4-bromo-4-hexylsulfanylthiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 57259139
CID 57259139
CID 69250778
CID 69250778
CID 11097578
CID 11097578
CID 15751235
CID 15751235
CID 85864458
CID 85864458
CID 116100832
CID 116100832
CID 116100846
CID 116100846
CID 119030332
CID 119030332
CID 119030333
CID 119030333

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-hexylsulfanylthiane?
The IUPAC name of 4-bromo-4-hexylsulfanylthiane (CID 68561605) is 4-bromo-4-hexylsulfanylthiane.
What is the SMILES notation for 4-bromo-4-hexylsulfanylthiane?
The canonical SMILES for 4-bromo-4-hexylsulfanylthiane is CCCCCCSC1(Br)CCSCC1.
What is the InChIKey of 4-bromo-4-hexylsulfanylthiane?
The InChIKey is MYGORCPIARMRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrS2/c1-2-3-4-5-8-14-11(12)6-9-13-10-7-11/h2-10H2,1H3.
What are the key properties of 4-bromo-4-hexylsulfanylthiane?
4-bromo-4-hexylsulfanylthiane has a molecular weight of 297.33 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-hexylsulfanylthiane is sourced from PubChem (CID 68561605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).