2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one

C17H28O2S — CID 167107124

IUPAC2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one
SMILESC=C(C)CC1(C(=O)C(CCC(C)C)C(C)=S)CCOC1
InChIInChI=1S/C17H28O2S/c1-12(2)6-7-15(14(5)20)16(18)17(10-13(3)4)8-9-19-11-17/h12,15H,3,6-11H2,1-2,4-5H3
InChIKeySRFHQYGSTDALMI-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.37
Rot. Bonds8

About 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one

2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one (PubChem CID 167107124) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one
PubChem CID167107124
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one
SMILESC=C(C)CC1(C(=O)C(CCC(C)C)C(C)=S)CCOC1
InChIInChI=1S/C17H28O2S/c1-12(2)6-7-15(14(5)20)16(18)17(10-13(3)4)8-9-19-11-17/h12,15H,3,6-11H2,1-2,4-5H3
InChIKeySRFHQYGSTDALMI-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one?
The IUPAC name of 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one (CID 167107124) is 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one.
What is the SMILES notation for 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one?
The canonical SMILES for 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one is C=C(C)CC1(C(=O)C(CCC(C)C)C(C)=S)CCOC1.
What is the InChIKey of 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one?
The InChIKey is SRFHQYGSTDALMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-12(2)6-7-15(14(5)20)16(18)17(10-13(3)4)8-9-19-11-17/h12,15H,3,6-11H2,1-2,4-5H3.
What are the key properties of 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one?
2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one has a molecular weight of 296.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanethioyl-5-methyl-1-[3-(2-methylprop-2-enyl)oxolan-3-yl]hexan-1-one is sourced from PubChem (CID 167107124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).