6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one

C28H42O4S — CID 164525510

IUPAC6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one
SMILESCC(CC(C)(C)C)C(C)(C)OCCCCOc1cc(=O)oc2ccc(SC3CCCC3)cc12
InChIInChI=1S/C28H42O4S/c1-20(19-27(2,3)4)28(5,6)31-16-10-9-15-30-25-18-26(29)32-24-14-13-22(17-23(24)25)33-21-11-7-8-12-21/h13-14,17-18,20-21H,7-12,15-16,19H2,1-6H3
InChIKeyZJCLTFPTONNVGE-UHFFFAOYSA-N
MW474.71 g/mol
LogP7.85
Rot. Bonds11

About 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one

6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one (PubChem CID 164525510) has the molecular formula C28H42O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one.

Molecular Properties

Compound Name6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one
PubChem CID164525510
Molecular FormulaC28H42O4S
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC Name6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one
SMILESCC(CC(C)(C)C)C(C)(C)OCCCCOc1cc(=O)oc2ccc(SC3CCCC3)cc12
InChIInChI=1S/C28H42O4S/c1-20(19-27(2,3)4)28(5,6)31-16-10-9-15-30-25-18-26(29)32-24-14-13-22(17-23(24)25)33-21-11-7-8-12-21/h13-14,17-18,20-21H,7-12,15-16,19H2,1-6H3
InChIKeyZJCLTFPTONNVGE-UHFFFAOYSA-N
XLogP7.85
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one?
The IUPAC name of 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one (CID 164525510) is 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one.
What is the SMILES notation for 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one?
The canonical SMILES for 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one is CC(CC(C)(C)C)C(C)(C)OCCCCOc1cc(=O)oc2ccc(SC3CCCC3)cc12.
What is the InChIKey of 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one?
The InChIKey is ZJCLTFPTONNVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4S/c1-20(19-27(2,3)4)28(5,6)31-16-10-9-15-30-25-18-26(29)32-24-14-13-22(17-23(24)25)33-21-11-7-8-12-21/h13-14,17-18,20-21H,7-12,15-16,19H2,1-6H3.
What are the key properties of 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one?
6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one has a molecular weight of 474.71 g/mol, XLogP of 7.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentylsulfanyl-4-[4-(2,3,5,5-tetramethylhexan-2-yloxy)butoxy]chromen-2-one is sourced from PubChem (CID 164525510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).