butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate

C22H35NO3S — CID 141499809

IUPACbutyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate
SMILESCCCCOC(=O)c1cc(C(C)C)cc(C(C)C)c1SC(=O)N(CC)CC
InChIInChI=1S/C22H35NO3S/c1-8-11-12-26-21(24)19-14-17(15(4)5)13-18(16(6)7)20(19)27-22(25)23(9-2)10-3/h13-16H,8-12H2,1-7H3
InChIKeyZVSZZQBPCYOUTH-UHFFFAOYSA-N
MW393.59 g/mol
LogP6.44
Rot. Bonds9

About butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate

butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate (PubChem CID 141499809) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate.

Molecular Properties

Compound Namebutyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate
PubChem CID141499809
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC Namebutyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate
SMILESCCCCOC(=O)c1cc(C(C)C)cc(C(C)C)c1SC(=O)N(CC)CC
InChIInChI=1S/C22H35NO3S/c1-8-11-12-26-21(24)19-14-17(15(4)5)13-18(16(6)7)20(19)27-22(25)23(9-2)10-3/h13-16H,8-12H2,1-7H3
InChIKeyZVSZZQBPCYOUTH-UHFFFAOYSA-N
XLogP6.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
CID 19817771
3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate
CID 165416683
dibutyl benzene-1,2-dicarboxylate
CID 69108201
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-propanoylsulfanylbenzoate
CID 101020594
1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423717
2-hexoxy-3,5-di(propan-2-yl)benzoic acid
CID 59083270
butyl 3,4,5-tributyl-2-propan-2-ylbenzoate
CID 175035934
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152

Frequently Asked Questions

What is the IUPAC name of butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate?
The IUPAC name of butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate (CID 141499809) is butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate.
What is the SMILES notation for butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate?
The canonical SMILES for butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate is CCCCOC(=O)c1cc(C(C)C)cc(C(C)C)c1SC(=O)N(CC)CC.
What is the InChIKey of butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate?
The InChIKey is ZVSZZQBPCYOUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-8-11-12-26-21(24)19-14-17(15(4)5)13-18(16(6)7)20(19)27-22(25)23(9-2)10-3/h13-16H,8-12H2,1-7H3.
What are the key properties of butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate?
butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate has a molecular weight of 393.59 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 141499809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).