2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide

C28H54O5S2 — CID 22721600

IUPAC2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide
SMILESCC(C)CCCCCCCC1C(OC2CCS(=O)(=O)C2CCCCCCCC(C)C)CCS1(=O)=O
InChIInChI=1S/C28H54O5S2/c1-23(2)15-11-7-5-9-13-17-27-25(19-21-34(27,29)30)33-26-20-22-35(31,32)28(26)18-14-10-6-8-12-16-24(3)4/h23-28H,5-22H2,1-4H3
InChIKeyUDFFDZYGTNJYPE-UHFFFAOYSA-N
MW534.87 g/mol
LogP6.89
Rot. Bonds18

About 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide

2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide (PubChem CID 22721600) has the molecular formula C28H54O5S2 and a molecular weight of 534.87 g/mol. Its IUPAC name is 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide.

Molecular Properties

Compound Name2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide
PubChem CID22721600
Molecular FormulaC28H54O5S2
Molecular Weight534.87 g/mol
Exact Mass534.34
IUPAC Name2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide
SMILESCC(C)CCCCCCCC1C(OC2CCS(=O)(=O)C2CCCCCCCC(C)C)CCS1(=O)=O
InChIInChI=1S/C28H54O5S2/c1-23(2)15-11-7-5-9-13-17-27-25(19-21-34(27,29)30)33-26-20-22-35(31,32)28(26)18-14-10-6-8-12-16-24(3)4/h23-28H,5-22H2,1-4H3
InChIKeyUDFFDZYGTNJYPE-UHFFFAOYSA-N
XLogP6.89
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide?
The IUPAC name of 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide (CID 22721600) is 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide.
What is the SMILES notation for 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide?
The canonical SMILES for 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide is CC(C)CCCCCCCC1C(OC2CCS(=O)(=O)C2CCCCCCCC(C)C)CCS1(=O)=O.
What is the InChIKey of 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide?
The InChIKey is UDFFDZYGTNJYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5S2/c1-23(2)15-11-7-5-9-13-17-27-25(19-21-34(27,29)30)33-26-20-22-35(31,32)28(26)18-14-10-6-8-12-16-24(3)4/h23-28H,5-22H2,1-4H3.
What are the key properties of 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide?
2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide has a molecular weight of 534.87 g/mol, XLogP of 6.89, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylnonyl)-3-[2-(8-methylnonyl)-1,1-dioxothiolan-3-yl]oxythiolane 1,1-dioxide is sourced from PubChem (CID 22721600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).