butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate

C26H52O2S — CID 21279164

IUPACbutyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate
SMILESCCCCOC(=O)C(CCCCCC(C)C)(CCCCCC(C)C)SCCCC
InChIInChI=1S/C26H52O2S/c1-7-9-21-28-25(27)26(29-22-10-8-2,19-15-11-13-17-23(3)4)20-16-12-14-18-24(5)6/h23-24H,7-22H2,1-6H3
InChIKeySHFZPJPZUPNQKF-UHFFFAOYSA-N
MW428.77 g/mol
LogP8.81
Rot. Bonds20

About butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate

butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate (PubChem CID 21279164) has the molecular formula C26H52O2S and a molecular weight of 428.77 g/mol. Its IUPAC name is butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate.

Molecular Properties

Compound Namebutyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate
PubChem CID21279164
Molecular FormulaC26H52O2S
Molecular Weight428.77 g/mol
Exact Mass428.37
IUPAC Namebutyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate
SMILESCCCCOC(=O)C(CCCCCC(C)C)(CCCCCC(C)C)SCCCC
InChIInChI=1S/C26H52O2S/c1-7-9-21-28-25(27)26(29-22-10-8-2,19-15-11-13-17-23(3)4)20-16-12-14-18-24(5)6/h23-24H,7-22H2,1-6H3
InChIKeySHFZPJPZUPNQKF-UHFFFAOYSA-N
XLogP8.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.77
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate 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

Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 112063
Dodecanoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 77958
2-Decyltetradecyl 3-[3-(2-decyltetradecoxy)-3-oxopropyl]sulfanylpropanoate
CID 85573958
Methyl 9-thia-octadecanoate
CID 4283518
Methyl 1,5-dithiaspiro[5.11]heptadecane-7-carboxylate
CID 380708
Propanoic acid, 3,3'-thiobis-, 1,1'-diisooctyl ester
CID 117836
2-Methylthioethyl palmitate
CID 263209
Methyl 10-thia-octadecanoate
CID 15544279
3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
Methyl 11-methyl-12,13-bis(methylthio)octadecanoate
CID 129725740
8-Methyl-2-(6-methylheptyl)-2-(6-methylheptylsulfanyl)nonanoic acid
CID 20479959
Monooctylzinn-triisooctylthioglykolat
CID 129629112

Frequently Asked Questions

What is the IUPAC name of butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate?
The IUPAC name of butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate (CID 21279164) is butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate.
What is the SMILES notation for butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate?
The canonical SMILES for butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate is CCCCOC(=O)C(CCCCCC(C)C)(CCCCCC(C)C)SCCCC.
What is the InChIKey of butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate?
The InChIKey is SHFZPJPZUPNQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2S/c1-7-9-21-28-25(27)26(29-22-10-8-2,19-15-11-13-17-23(3)4)20-16-12-14-18-24(5)6/h23-24H,7-22H2,1-6H3.
What are the key properties of butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate?
butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate has a molecular weight of 428.77 g/mol, XLogP of 8.81, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butylsulfanyl-8-methyl-2-(6-methylheptyl)nonanoate is sourced from PubChem (CID 21279164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).