2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol

C23H48O3S2 — CID 151121902

IUPAC2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol
SMILESCCCOC(CCCCCCCCCC(CS)CCS)(OCCC)OCCC
InChIInChI=1S/C23H48O3S2/c1-4-17-24-23(25-18-5-2,26-19-6-3)16-13-11-9-7-8-10-12-14-22(21-28)15-20-27/h22,27-28H,4-21H2,1-3H3
InChIKeyMSJFSRQUPWHWIJ-UHFFFAOYSA-N
MW436.77 g/mol
LogP7.30
Rot. Bonds22

About 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol

2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol (PubChem CID 151121902) has the molecular formula C23H48O3S2 and a molecular weight of 436.77 g/mol. Its IUPAC name is 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol.

Molecular Properties

Compound Name2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol
PubChem CID151121902
Molecular FormulaC23H48O3S2
Molecular Weight436.77 g/mol
Exact Mass436.30
IUPAC Name2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol
SMILESCCCOC(CCCCCCCCCC(CS)CCS)(OCCC)OCCC
InChIInChI=1S/C23H48O3S2/c1-4-17-24-23(25-18-5-2,26-19-6-3)16-13-11-9-7-8-10-12-14-22(21-28)15-20-27/h22,27-28H,4-21H2,1-3H3
InChIKeyMSJFSRQUPWHWIJ-UHFFFAOYSA-N
XLogP7.30
TPSA27.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-(2,2,2-trimethoxyethyl)nonane-1-thiol
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1,1,1-tributoxy-10-propoxydecane
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2-ethyloctane-1,8-dithiol
CID 122629942
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
CID 141003056
2-[(10,10,10-tributoxy-4-propyldecoxy)methyl]oxirane
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ruthenium;1,1,1-triethoxydecane
CID 157324278

Frequently Asked Questions

What is the IUPAC name of 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol?
The IUPAC name of 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol (CID 151121902) is 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol.
What is the SMILES notation for 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol?
The canonical SMILES for 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol is CCCOC(CCCCCCCCCC(CS)CCS)(OCCC)OCCC.
What is the InChIKey of 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol?
The InChIKey is MSJFSRQUPWHWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O3S2/c1-4-17-24-23(25-18-5-2,26-19-6-3)16-13-11-9-7-8-10-12-14-22(21-28)15-20-27/h22,27-28H,4-21H2,1-3H3.
What are the key properties of 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol?
2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol has a molecular weight of 436.77 g/mol, XLogP of 7.30, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10,10-tripropoxydecyl)butane-1,4-dithiol is sourced from PubChem (CID 151121902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).