methyl 4-octylsulfanylcarbonylbenzoate

C17H24O3S — CID 11185929

IUPACmethyl 4-octylsulfanylcarbonylbenzoate
SMILESCCCCCCCCSC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H24O3S/c1-3-4-5-6-7-8-13-21-17(19)15-11-9-14(10-12-15)16(18)20-2/h9-12H,3-8,13H2,1-2H3
InChIKeyOSPHCTLMUGAKAN-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.71
Rot. Bonds9

About methyl 4-octylsulfanylcarbonylbenzoate

methyl 4-octylsulfanylcarbonylbenzoate (PubChem CID 11185929) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is methyl 4-octylsulfanylcarbonylbenzoate.

Molecular Properties

Compound Namemethyl 4-octylsulfanylcarbonylbenzoate
PubChem CID11185929
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Namemethyl 4-octylsulfanylcarbonylbenzoate
SMILESCCCCCCCCSC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H24O3S/c1-3-4-5-6-7-8-13-21-17(19)15-11-9-14(10-12-15)16(18)20-2/h9-12H,3-8,13H2,1-2H3
InChIKeyOSPHCTLMUGAKAN-UHFFFAOYSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.71
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

S-decyl benzenecarbothioate
CID 11616108
hexane;methyl 4-methylbenzoate
CID 143689226
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl 4-dodecylselanylbenzoate
CID 15497347
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
S-pentyl 2-oxo-1,3-dihydrobenzimidazole-5-carbothioate
CID 10084177
methyl benzoate;pentane
CID 142510193
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910

Frequently Asked Questions

What is the IUPAC name of methyl 4-octylsulfanylcarbonylbenzoate?
The IUPAC name of methyl 4-octylsulfanylcarbonylbenzoate (CID 11185929) is methyl 4-octylsulfanylcarbonylbenzoate.
What is the SMILES notation for methyl 4-octylsulfanylcarbonylbenzoate?
The canonical SMILES for methyl 4-octylsulfanylcarbonylbenzoate is CCCCCCCCSC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-octylsulfanylcarbonylbenzoate?
The InChIKey is OSPHCTLMUGAKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-3-4-5-6-7-8-13-21-17(19)15-11-9-14(10-12-15)16(18)20-2/h9-12H,3-8,13H2,1-2H3.
What are the key properties of methyl 4-octylsulfanylcarbonylbenzoate?
methyl 4-octylsulfanylcarbonylbenzoate has a molecular weight of 308.44 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-octylsulfanylcarbonylbenzoate is sourced from PubChem (CID 11185929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).