3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one

C23H32O2S — CID 134240431

IUPAC3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one
SMILESCCCCC1=CC(=O)SC1Cc1ccc(OCC2(C)CCCCC2)cc1
InChIInChI=1S/C23H32O2S/c1-3-4-8-19-16-22(24)26-21(19)15-18-9-11-20(12-10-18)25-17-23(2)13-6-5-7-14-23/h9-12,16,21H,3-8,13-15,17H2,1-2H3
InChIKeyBHZNYIKXWGHUDL-UHFFFAOYSA-N
MW372.57 g/mol
LogP6.34
Rot. Bonds8

About 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one

3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one (PubChem CID 134240431) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one.

Molecular Properties

Compound Name3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one
PubChem CID134240431
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one
SMILESCCCCC1=CC(=O)SC1Cc1ccc(OCC2(C)CCCCC2)cc1
InChIInChI=1S/C23H32O2S/c1-3-4-8-19-16-22(24)26-21(19)15-18-9-11-20(12-10-18)25-17-23(2)13-6-5-7-14-23/h9-12,16,21H,3-8,13-15,17H2,1-2H3
InChIKeyBHZNYIKXWGHUDL-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2-methylidene-1,3-thiazolidin-4-one
CID 145160182
5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;S-tetradecyl ethanethioate
CID 174978580
5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]thiadiazolidine
CID 151254758
5-[[4-[(1-ethylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944217
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
CID 115492529
1-iodo-4-[(1-methylcyclopentyl)methoxy]benzene
CID 130578092
4-[(1-methylcyclopentyl)methoxy]pyridine
CID 129278119
[1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol
CID 115493689
4-hydroxy-3-[4-[(1-methylcyclohexyl)methoxy]phenyl]sulfonyl-1,3-thiazol-2-one
CID 54531782
(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135779238
(4-ethoxyphenyl) 1-butylcyclohexane-1-carboxylate
CID 54203022
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one?
The IUPAC name of 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one (CID 134240431) is 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one.
What is the SMILES notation for 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one?
The canonical SMILES for 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one is CCCCC1=CC(=O)SC1Cc1ccc(OCC2(C)CCCCC2)cc1.
What is the InChIKey of 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one?
The InChIKey is BHZNYIKXWGHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2S/c1-3-4-8-19-16-22(24)26-21(19)15-18-9-11-20(12-10-18)25-17-23(2)13-6-5-7-14-23/h9-12,16,21H,3-8,13-15,17H2,1-2H3.
What are the key properties of 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one?
3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one has a molecular weight of 372.57 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-2H-thiophen-5-one is sourced from PubChem (CID 134240431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).