[2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate

C18H26O3S — CID 134957040

IUPAC[2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate
SMILESCCCCCCCSC(=O)C(C)c1ccccc1OC(C)=O
InChIInChI=1S/C18H26O3S/c1-4-5-6-7-10-13-22-18(20)14(2)16-11-8-9-12-17(16)21-15(3)19/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyDZSVWURWCAUXGF-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.95
Rot. Bonds9

About [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate

[2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate (PubChem CID 134957040) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate
PubChem CID134957040
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name[2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate
SMILESCCCCCCCSC(=O)C(C)c1ccccc1OC(C)=O
InChIInChI=1S/C18H26O3S/c1-4-5-6-7-10-13-22-18(20)14(2)16-11-8-9-12-17(16)21-15(3)19/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyDZSVWURWCAUXGF-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Benzofuranone, 3,3-dimethyl-
CID 595620
2-(7,8-Dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl butyrate
CID 1806316
2-(7,8-Dimethyl-1,5-dihydro-2,4-benzodithiepin-3-yl)phenyl 2-methylpropanoate
CID 1806320
2,6-Dimethylphenyl phenylacetate
CID 4037611
Phenyl 3,3-dimethyl-2-phenylbutanoate
CID 42628268
[2,6-Di(propan-2-yl)phenyl] 2-phenylbutanoate
CID 42601244
(2-propan-2-ylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 46830356
[2,4-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 56641217
[2,6-di(propan-2-yl)phenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 56641218
[2,6-di(propan-2-yl)phenyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 56663409
(2-cyclohexylphenyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 56676430
(5-Methyl-2-propan-2-ylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 70682843

Frequently Asked Questions

What is the IUPAC name of [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate?
The IUPAC name of [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate (CID 134957040) is [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate?
The canonical SMILES for [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate is CCCCCCCSC(=O)C(C)c1ccccc1OC(C)=O.
What is the InChIKey of [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate?
The InChIKey is DZSVWURWCAUXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3S/c1-4-5-6-7-10-13-22-18(20)14(2)16-11-8-9-12-17(16)21-15(3)19/h8-9,11-12,14H,4-7,10,13H2,1-3H3.
What are the key properties of [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate?
[2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate has a molecular weight of 322.47 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-heptylsulfanyl-1-oxopropan-2-yl)phenyl] acetate is sourced from PubChem (CID 134957040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).