S-(4-methylphenyl) 4-hexoxybenzenecarbothioate

C20H24O2S — CID 71385543

IUPACS-(4-methylphenyl) 4-hexoxybenzenecarbothioate
SMILESCCCCCCOc1ccc(C(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O2S/c1-3-4-5-6-15-22-18-11-9-17(10-12-18)20(21)23-19-13-7-16(2)8-14-19/h7-14H,3-6,15H2,1-2H3
InChIKeyTZAYNNKMXKKORC-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.89
Rot. Bonds8

About S-(4-methylphenyl) 4-hexoxybenzenecarbothioate

S-(4-methylphenyl) 4-hexoxybenzenecarbothioate (PubChem CID 71385543) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is S-(4-methylphenyl) 4-hexoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 4-hexoxybenzenecarbothioate
PubChem CID71385543
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC NameS-(4-methylphenyl) 4-hexoxybenzenecarbothioate
SMILESCCCCCCOc1ccc(C(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O2S/c1-3-4-5-6-15-22-18-11-9-17(10-12-18)20(21)23-19-13-7-16(2)8-14-19/h7-14H,3-6,15H2,1-2H3
InChIKeyTZAYNNKMXKKORC-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate
CID 88645801
S-(4-octoxyphenyl) 4-(2-fluorodecoxy)benzenecarbothioate
CID 14297710
bis[4-(4-tridecoxybenzoyl)sulfanylphenyl] benzene-1,3-dicarboxylate
CID 101002932
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
S-[4-(4-nonoxyphenyl)phenyl] octanethioate
CID 88624934
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
CID 100989041
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 4-hexoxybenzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) 4-hexoxybenzenecarbothioate (CID 71385543) is S-(4-methylphenyl) 4-hexoxybenzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) 4-hexoxybenzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) 4-hexoxybenzenecarbothioate is CCCCCCOc1ccc(C(=O)Sc2ccc(C)cc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 4-hexoxybenzenecarbothioate?
The InChIKey is TZAYNNKMXKKORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-3-4-5-6-15-22-18-11-9-17(10-12-18)20(21)23-19-13-7-16(2)8-14-19/h7-14H,3-6,15H2,1-2H3.
What are the key properties of S-(4-methylphenyl) 4-hexoxybenzenecarbothioate?
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate has a molecular weight of 328.48 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 4-hexoxybenzenecarbothioate is sourced from PubChem (CID 71385543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).