[4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate

C25H32O3S — CID 142769953

IUPAC[4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)CC(C)C(=O)c2ccc(CCC)cc2S)cc1
InChIInChI=1S/C25H32O3S/c1-5-7-19-9-12-21(13-10-19)25(27)28-18(4)15-17(3)24(26)22-14-11-20(8-6-2)16-23(22)29/h9-14,16-18,29H,5-8,15H2,1-4H3
InChIKeyLCHYENTYHJNDAP-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.33
Rot. Bonds10

About [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate

[4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate (PubChem CID 142769953) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate
PubChem CID142769953
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name[4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)CC(C)C(=O)c2ccc(CCC)cc2S)cc1
InChIInChI=1S/C25H32O3S/c1-5-7-19-9-12-21(13-10-19)25(27)28-18(4)15-17(3)24(26)22-14-11-20(8-6-2)16-23(22)29/h9-14,16-18,29H,5-8,15H2,1-4H3
InChIKeyLCHYENTYHJNDAP-UHFFFAOYSA-N
XLogP6.33
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
CID 71268259
bis(4-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172743150
[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate
CID 142769876
[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
CID 2103856
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
CID 121293563
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
3-amino-2-methyl-1-(4-propylphenyl)butan-1-one
CID 116612122
3-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonyl-3-fluorophenyl]-4-(4-propylphenyl)benzoic acid
CID 154442481
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate?
The IUPAC name of [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate (CID 142769953) is [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate.
What is the SMILES notation for [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate?
The canonical SMILES for [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate is CCCc1ccc(C(=O)OC(C)CC(C)C(=O)c2ccc(CCC)cc2S)cc1.
What is the InChIKey of [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate?
The InChIKey is LCHYENTYHJNDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3S/c1-5-7-19-9-12-21(13-10-19)25(27)28-18(4)15-17(3)24(26)22-14-11-20(8-6-2)16-23(22)29/h9-14,16-18,29H,5-8,15H2,1-4H3.
What are the key properties of [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate?
[4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate has a molecular weight of 412.60 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate is sourced from PubChem (CID 142769953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).