(2-hexylsulfanylphenyl) acetate

C14H20O2S — CID 10220627

IUPAC(2-hexylsulfanylphenyl) acetate
SMILESCCCCCCSc1ccccc1OC(C)=O
InChIInChI=1S/C14H20O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyIIONGZARVQOSAZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.28
Rot. Bonds7

About (2-hexylsulfanylphenyl) acetate

(2-hexylsulfanylphenyl) acetate (PubChem CID 10220627) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is (2-hexylsulfanylphenyl) acetate.

Molecular Properties

Compound Name(2-hexylsulfanylphenyl) acetate
PubChem CID10220627
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name(2-hexylsulfanylphenyl) acetate
SMILESCCCCCCSc1ccccc1OC(C)=O
InChIInChI=1S/C14H20O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyIIONGZARVQOSAZ-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hexylsulfanylphenyl) acetate?
The IUPAC name of (2-hexylsulfanylphenyl) acetate (CID 10220627) is (2-hexylsulfanylphenyl) acetate.
What is the SMILES notation for (2-hexylsulfanylphenyl) acetate?
The canonical SMILES for (2-hexylsulfanylphenyl) acetate is CCCCCCSc1ccccc1OC(C)=O.
What is the InChIKey of (2-hexylsulfanylphenyl) acetate?
The InChIKey is IIONGZARVQOSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-5,8,11H2,1-2H3.
What are the key properties of (2-hexylsulfanylphenyl) acetate?
(2-hexylsulfanylphenyl) acetate has a molecular weight of 252.38 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexylsulfanylphenyl) acetate is sourced from PubChem (CID 10220627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).