hexadecyl 2-phenylsulfanylacetate

C24H40O2S — CID 531636

IUPAChexadecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C24H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-24(25)22-27-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKeyXUTDABKADWXICQ-UHFFFAOYSA-N
MW392.65 g/mol
LogP7.80
Rot. Bonds18

About hexadecyl 2-phenylsulfanylacetate

hexadecyl 2-phenylsulfanylacetate (PubChem CID 531636) has the molecular formula C24H40O2S and a molecular weight of 392.65 g/mol. Its IUPAC name is hexadecyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namehexadecyl 2-phenylsulfanylacetate
PubChem CID531636
Molecular FormulaC24H40O2S
Molecular Weight392.65 g/mol
Exact Mass392.27
IUPAC Namehexadecyl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C24H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-24(25)22-27-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKeyXUTDABKADWXICQ-UHFFFAOYSA-N
XLogP7.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tributylstannyl 2-phenylsulfanylacetate
CID 71333282
tridecan-3-yl 2-phenylsulfanylacetate
CID 531678
hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 2053876
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
octyl 2-phenylacetate;oxophosphanium
CID 160645862
octyl 4-amino-3-phenylbutanoate
CID 69403918
heptyl 2-(phenylsulfanylmethoxy)benzoate
CID 23321453
dihexyl 2-phenylpropanedioate
CID 19931020

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-phenylsulfanylacetate?
The IUPAC name of hexadecyl 2-phenylsulfanylacetate (CID 531636) is hexadecyl 2-phenylsulfanylacetate.
What is the SMILES notation for hexadecyl 2-phenylsulfanylacetate?
The canonical SMILES for hexadecyl 2-phenylsulfanylacetate is CCCCCCCCCCCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of hexadecyl 2-phenylsulfanylacetate?
The InChIKey is XUTDABKADWXICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-24(25)22-27-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3.
What are the key properties of hexadecyl 2-phenylsulfanylacetate?
hexadecyl 2-phenylsulfanylacetate has a molecular weight of 392.65 g/mol, XLogP of 7.80, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).