heptyl 2-phenylsulfanylacetate

C15H22O2S — CID 531628

IUPACheptyl 2-phenylsulfanylacetate
SMILESCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C15H22O2S/c1-2-3-4-5-9-12-17-15(16)13-18-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyCGQZJXYQJQDCGP-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.29
Rot. Bonds9

About heptyl 2-phenylsulfanylacetate

heptyl 2-phenylsulfanylacetate (PubChem CID 531628) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is heptyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nameheptyl 2-phenylsulfanylacetate
PubChem CID531628
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Nameheptyl 2-phenylsulfanylacetate
SMILESCCCCCCCOC(=O)CSc1ccccc1
InChIInChI=1S/C15H22O2S/c1-2-3-4-5-9-12-17-15(16)13-18-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyCGQZJXYQJQDCGP-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of heptyl 2-phenylsulfanylacetate?
The IUPAC name of heptyl 2-phenylsulfanylacetate (CID 531628) is heptyl 2-phenylsulfanylacetate.
What is the SMILES notation for heptyl 2-phenylsulfanylacetate?
The canonical SMILES for heptyl 2-phenylsulfanylacetate is CCCCCCCOC(=O)CSc1ccccc1.
What is the InChIKey of heptyl 2-phenylsulfanylacetate?
The InChIKey is CGQZJXYQJQDCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-2-3-4-5-9-12-17-15(16)13-18-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3.
What are the key properties of heptyl 2-phenylsulfanylacetate?
heptyl 2-phenylsulfanylacetate has a molecular weight of 266.41 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-phenylsulfanylacetate is sourced from PubChem (CID 531628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).