3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione

C26H47NO3S — CID 88800439

IUPAC3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione
SMILESCCCCCC(C(C)=O)C(CC(=S)CCCCCCCCCN1CCOCC1)C(C)=O
InChIInChI=1S/C26H47NO3S/c1-4-5-11-15-25(22(2)28)26(23(3)29)21-24(31)14-12-9-7-6-8-10-13-16-27-17-19-30-20-18-27/h25-26H,4-21H2,1-3H3
InChIKeySXAQILMHACXZSM-UHFFFAOYSA-N
MW453.73 g/mol
LogP6.19
Rot. Bonds19

About 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione

3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione (PubChem CID 88800439) has the molecular formula C26H47NO3S and a molecular weight of 453.73 g/mol. Its IUPAC name is 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione.

Molecular Properties

Compound Name3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione
PubChem CID88800439
Molecular FormulaC26H47NO3S
Molecular Weight453.73 g/mol
Exact Mass453.33
IUPAC Name3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione
SMILESCCCCCC(C(C)=O)C(CC(=S)CCCCCCCCCN1CCOCC1)C(C)=O
InChIInChI=1S/C26H47NO3S/c1-4-5-11-15-25(22(2)28)26(23(3)29)21-24(31)14-12-9-7-6-8-10-13-16-27-17-19-30-20-18-27/h25-26H,4-21H2,1-3H3
InChIKeySXAQILMHACXZSM-UHFFFAOYSA-N
XLogP6.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.73
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione 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

18-morpholin-4-yloctadecan-7-ol
CID 154324774
4-hexylmorpholine
CID 3614751
12-morpholin-4-yl-3-octyl-12-sulfanylidenedodecan-2-one
CID 88795607
4-hexyl-1,4-oxazepane
CID 166849903
4-(4-methylnonyl)morpholine
CID 170444016
2-morpholin-4-ylethyl octanoate
CID 23118480
4-[4-(1,1-diethoxyethyl)dodecyl]morpholine
CID 150051536
morpholin-4-ylmethyl hexadecanoate
CID 86303252
N'-(3-morpholin-4-ylpropyl)-N-octadecyloxamide
CID 18968645
N,2-dimethylpropanamide;4-pentylmorpholine
CID 170583919
4-[4-(triethoxymethyl)dodecyl]morpholine
CID 150992267
N-(3-morpholin-4-ylpropyl)octadecanamide;phosphoric acid
CID 172692510

Frequently Asked Questions

What is the IUPAC name of 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione?
The IUPAC name of 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione (CID 88800439) is 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione.
What is the SMILES notation for 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione?
The canonical SMILES for 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione is CCCCCC(C(C)=O)C(CC(=S)CCCCCCCCCN1CCOCC1)C(C)=O.
What is the InChIKey of 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione?
The InChIKey is SXAQILMHACXZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3S/c1-4-5-11-15-25(22(2)28)26(23(3)29)21-24(31)14-12-9-7-6-8-10-13-16-27-17-19-30-20-18-27/h25-26H,4-21H2,1-3H3.
What are the key properties of 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione?
3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione has a molecular weight of 453.73 g/mol, XLogP of 6.19, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-morpholin-4-yl-2-sulfanylideneundecyl)-4-pentylhexane-2,5-dione is sourced from PubChem (CID 88800439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).