4-hexadecoxybenzenecarbothioic S-acid

C23H38O2S — CID 54096930

IUPAC4-hexadecoxybenzenecarbothioic S-acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)S)cc1
InChIInChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-22-18-16-21(17-19-22)23(24)26/h16-19H,2-15,20H2,1H3,(H,24,26)
InChIKeyMXTOMSICEXEAFZ-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.62
Rot. Bonds17

About 4-hexadecoxybenzenecarbothioic S-acid

4-hexadecoxybenzenecarbothioic S-acid (PubChem CID 54096930) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is 4-hexadecoxybenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-hexadecoxybenzenecarbothioic S-acid
PubChem CID54096930
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Name4-hexadecoxybenzenecarbothioic S-acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)S)cc1
InChIInChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-22-18-16-21(17-19-22)23(24)26/h16-19H,2-15,20H2,1H3,(H,24,26)
InChIKeyMXTOMSICEXEAFZ-UHFFFAOYSA-N
XLogP7.62
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-octoxybenzenecarbothioic S-acid
CID 54199647
ethane;4-octoxybenzoic acid
CID 144740890
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxybenzenecarbothioic S-acid?
The IUPAC name of 4-hexadecoxybenzenecarbothioic S-acid (CID 54096930) is 4-hexadecoxybenzenecarbothioic S-acid.
What is the SMILES notation for 4-hexadecoxybenzenecarbothioic S-acid?
The canonical SMILES for 4-hexadecoxybenzenecarbothioic S-acid is CCCCCCCCCCCCCCCCOc1ccc(C(=O)S)cc1.
What is the InChIKey of 4-hexadecoxybenzenecarbothioic S-acid?
The InChIKey is MXTOMSICEXEAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-22-18-16-21(17-19-22)23(24)26/h16-19H,2-15,20H2,1H3,(H,24,26).
What are the key properties of 4-hexadecoxybenzenecarbothioic S-acid?
4-hexadecoxybenzenecarbothioic S-acid has a molecular weight of 378.62 g/mol, XLogP of 7.62, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxybenzenecarbothioic S-acid is sourced from PubChem (CID 54096930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).