1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane

C18H36S9 — CID 87474964

IUPAC1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane
SMILESC1CCCCCCCCCSSSSSSSSSCCCCCCCC1
InChIInChI=1S/C18H36S9/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-18H2
InChIKeyUALBMRMGNIATNH-UHFFFAOYSA-N
MW541.09 g/mol
LogP12.16
Rot. Bonds

About 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane

1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane (PubChem CID 87474964) has the molecular formula C18H36S9 and a molecular weight of 541.09 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane
PubChem CID87474964
Molecular FormulaC18H36S9
Molecular Weight541.09 g/mol
Exact Mass540.03
IUPAC Name1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane
SMILESC1CCCCCCCCCSSSSSSSSSCCCCCCCC1
InChIInChI=1S/C18H36S9/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-18H2
InChIKeyUALBMRMGNIATNH-UHFFFAOYSA-N
XLogP12.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane 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

1,2,3,4,5,6,7,8-octathiacyclohenicosane
CID 87476798
1,2,3,4,5,6-hexathiacyclohexadecane
CID 87477797
1,2,3,4,5,6-hexathiacyclotricosane
CID 87474346
tetrathiepane
CID 529755
tetrathiane
CID 593529
(17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene
CID 173088587
dithiane;ethane
CID 87555342
thiane
CID 70180368
thiacyclotridecane
CID 12543972
thiacyclononacosane
CID 68502335
dithiepane;bis((methyldisulfanyl)methane);propane
CID 157061520
thiane;thietane;thiirane;thiolane
CID 161072943

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane?
The IUPAC name of 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane (CID 87474964) is 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane?
The canonical SMILES for 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane is C1CCCCCCCCCSSSSSSSSSCCCCCCCC1.
What is the InChIKey of 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane?
The InChIKey is UALBMRMGNIATNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36S9/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-18H2.
What are the key properties of 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane?
1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane has a molecular weight of 541.09 g/mol, XLogP of 12.16, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9-nonathiacycloheptacosane is sourced from PubChem (CID 87474964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).