1-(butyltrisulfanyl)octane

C12H26S3 — CID 141156696

IUPAC1-(butyltrisulfanyl)octane
SMILESCCCCCCCCSSSCCCC
InChIInChI=1S/C12H26S3/c1-3-5-7-8-9-10-12-14-15-13-11-6-4-2/h3-12H2,1-2H3
InChIKeyJNSWXJLHYWBDIU-UHFFFAOYSA-N
MW266.54 g/mol
LogP6.18
Rot. Bonds12

About 1-(butyltrisulfanyl)octane

1-(butyltrisulfanyl)octane (PubChem CID 141156696) has the molecular formula C12H26S3 and a molecular weight of 266.54 g/mol. Its IUPAC name is 1-(butyltrisulfanyl)octane.

Molecular Properties

Compound Name1-(butyltrisulfanyl)octane
PubChem CID141156696
Molecular FormulaC12H26S3
Molecular Weight266.54 g/mol
Exact Mass266.12
IUPAC Name1-(butyltrisulfanyl)octane
SMILESCCCCCCCCSSSCCCC
InChIInChI=1S/C12H26S3/c1-3-5-7-8-9-10-12-14-15-13-11-6-4-2/h3-12H2,1-2H3
InChIKeyJNSWXJLHYWBDIU-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(butyltrisulfanyl)octane 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

1-(hexyltrisulfanyl)octadecane
CID 140815608
1-(octadecylhexasulfanyl)octadecane
CID 54412885
1-(dodecylhexasulfanyl)dodecane
CID 139607418
1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane
CID 162484425
1-(tetrasulfanyl)nonane
CID 91506220
1-(hydroxydisulfanyl)hexadecane
CID 87645981
1-(trisulfanyl)nonane
CID 173204231
1-(butyldisulfanyl)butane;copper
CID 159977501
11-(decyldisulfanyl)undecan-1-ol
CID 102160714
6-(tetradecyldisulfanyl)hexan-1-ol
CID 172554723
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436

Frequently Asked Questions

What is the IUPAC name of 1-(butyltrisulfanyl)octane?
The IUPAC name of 1-(butyltrisulfanyl)octane (CID 141156696) is 1-(butyltrisulfanyl)octane.
What is the SMILES notation for 1-(butyltrisulfanyl)octane?
The canonical SMILES for 1-(butyltrisulfanyl)octane is CCCCCCCCSSSCCCC.
What is the InChIKey of 1-(butyltrisulfanyl)octane?
The InChIKey is JNSWXJLHYWBDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S3/c1-3-5-7-8-9-10-12-14-15-13-11-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-(butyltrisulfanyl)octane?
1-(butyltrisulfanyl)octane has a molecular weight of 266.54 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butyltrisulfanyl)octane is sourced from PubChem (CID 141156696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).