[(E)-4-phenylsulfanylhex-3-en-3-yl] acetate

C14H18O2S — CID 14435299

IUPAC[(E)-4-phenylsulfanylhex-3-en-3-yl] acetate
SMILESCC/C(OC(C)=O)=C(/CC)Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-4-13(16-11(3)15)14(5-2)17-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b14-13+
InChIKeyAIQQAFCCCSENJM-BUHFOSPRSA-N
MW250.36 g/mol
LogP4.37
Rot. Bonds5

About [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate

[(E)-4-phenylsulfanylhex-3-en-3-yl] acetate (PubChem CID 14435299) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-4-phenylsulfanylhex-3-en-3-yl] acetate
PubChem CID14435299
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name[(E)-4-phenylsulfanylhex-3-en-3-yl] acetate
SMILESCC/C(OC(C)=O)=C(/CC)Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-4-13(16-11(3)15)14(5-2)17-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b14-13+
InChIKeyAIQQAFCCCSENJM-BUHFOSPRSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate?
The IUPAC name of [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate (CID 14435299) is [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate.
What is the SMILES notation for [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate?
The canonical SMILES for [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate is CC/C(OC(C)=O)=C(/CC)Sc1ccccc1.
What is the InChIKey of [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate?
The InChIKey is AIQQAFCCCSENJM-BUHFOSPRSA-N. The full InChI is InChI=1S/C14H18O2S/c1-4-13(16-11(3)15)14(5-2)17-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/b14-13+.
What are the key properties of [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate?
[(E)-4-phenylsulfanylhex-3-en-3-yl] acetate has a molecular weight of 250.36 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phenylsulfanylhex-3-en-3-yl] acetate is sourced from PubChem (CID 14435299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).