4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one

C18H24O2S — CID 54072780

IUPAC4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one
SMILESCCCCCC=CC(Sc1ccccc1)C1COC(=O)C1
InChIInChI=1S/C18H24O2S/c1-2-3-4-5-9-12-17(15-13-18(19)20-14-15)21-16-10-7-6-8-11-16/h6-12,15,17H,2-5,13-14H2,1H3
InChIKeyMHQGRBCWKXXKQX-UHFFFAOYSA-N
MW304.45 g/mol
LogP4.85
Rot. Bonds8

About 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one

4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one (PubChem CID 54072780) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one
PubChem CID54072780
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one
SMILESCCCCCC=CC(Sc1ccccc1)C1COC(=O)C1
InChIInChI=1S/C18H24O2S/c1-2-3-4-5-9-12-17(15-13-18(19)20-14-15)21-16-10-7-6-8-11-16/h6-12,15,17H,2-5,13-14H2,1H3
InChIKeyMHQGRBCWKXXKQX-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one?
The IUPAC name of 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one (CID 54072780) is 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one.
What is the SMILES notation for 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one?
The canonical SMILES for 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one is CCCCCC=CC(Sc1ccccc1)C1COC(=O)C1.
What is the InChIKey of 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one?
The InChIKey is MHQGRBCWKXXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-2-3-4-5-9-12-17(15-13-18(19)20-14-15)21-16-10-7-6-8-11-16/h6-12,15,17H,2-5,13-14H2,1H3.
What are the key properties of 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one?
4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one has a molecular weight of 304.45 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylsulfanyloct-2-enyl)oxolan-2-one is sourced from PubChem (CID 54072780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).