2-phenoxyhexadecanethioic S-acid

C22H36O2S — CID 142789333

IUPAC2-phenoxyhexadecanethioic S-acid
SMILESCCCCCCCCCCCCCCC(Oc1ccccc1)C(=O)S
InChIInChI=1S/C22H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22(23)25)24-20-17-14-13-15-18-20/h13-15,17-18,21H,2-12,16,19H2,1H3,(H,23,25)
InChIKeyRPNZZKWAXCBCHZ-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.98
Rot. Bonds16

About 2-phenoxyhexadecanethioic S-acid

2-phenoxyhexadecanethioic S-acid (PubChem CID 142789333) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is 2-phenoxyhexadecanethioic S-acid.

Molecular Properties

Compound Name2-phenoxyhexadecanethioic S-acid
PubChem CID142789333
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name2-phenoxyhexadecanethioic S-acid
SMILESCCCCCCCCCCCCCCC(Oc1ccccc1)C(=O)S
InChIInChI=1S/C22H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22(23)25)24-20-17-14-13-15-18-20/h13-15,17-18,21H,2-12,16,19H2,1H3,(H,23,25)
InChIKeyRPNZZKWAXCBCHZ-UHFFFAOYSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.98
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

ethyl 2-phenoxydecanoate
CID 101000092
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
(2R)-2-phenoxyhexanoic acid
CID 71401043
1,3-dioxopropan-2-yl 2-phenoxydecanoate
CID 141224781
1-phenoxyhexadecan-1-ol
CID 140512988
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
tetracosan-8-yloxybenzene
CID 154135377
4-(1-carboxydecoxy)benzoic acid
CID 23304106
2-phenoxy-N-phenylhexanamide
CID 70624716
decan-2-yloxybenzene
CID 12838331
undecan-6-yloxybenzene
CID 130316504

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyhexadecanethioic S-acid?
The IUPAC name of 2-phenoxyhexadecanethioic S-acid (CID 142789333) is 2-phenoxyhexadecanethioic S-acid.
What is the SMILES notation for 2-phenoxyhexadecanethioic S-acid?
The canonical SMILES for 2-phenoxyhexadecanethioic S-acid is CCCCCCCCCCCCCCC(Oc1ccccc1)C(=O)S.
What is the InChIKey of 2-phenoxyhexadecanethioic S-acid?
The InChIKey is RPNZZKWAXCBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22(23)25)24-20-17-14-13-15-18-20/h13-15,17-18,21H,2-12,16,19H2,1H3,(H,23,25).
What are the key properties of 2-phenoxyhexadecanethioic S-acid?
2-phenoxyhexadecanethioic S-acid has a molecular weight of 364.60 g/mol, XLogP of 6.98, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyhexadecanethioic S-acid is sourced from PubChem (CID 142789333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).