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

C19H32O2S — CID 167107016

IUPAC2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one
SMILESC=C(CC1(C(=O)C(CCC(C)C)C(C)=S)CCOC1)C(C)C
InChIInChI=1S/C19H32O2S/c1-13(2)7-8-17(16(6)22)18(20)19(9-10-21-12-19)11-15(5)14(3)4/h13-14,17H,5,7-12H2,1-4,6H3
InChIKeyUDVIXCZPKKXVHU-UHFFFAOYSA-N
MW324.53 g/mol
LogP5.01
Rot. Bonds9

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

2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one (PubChem CID 167107016) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is 2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one
PubChem CID167107016
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Name2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one
SMILESC=C(CC1(C(=O)C(CCC(C)C)C(C)=S)CCOC1)C(C)C
InChIInChI=1S/C19H32O2S/c1-13(2)7-8-17(16(6)22)18(20)19(9-10-21-12-19)11-15(5)14(3)4/h13-14,17H,5,7-12H2,1-4,6H3
InChIKeyUDVIXCZPKKXVHU-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.01
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-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one?
The IUPAC name of 2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one (CID 167107016) is 2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one.
What is the SMILES notation for 2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one?
The canonical SMILES for 2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one is C=C(CC1(C(=O)C(CCC(C)C)C(C)=S)CCOC1)C(C)C.
What is the InChIKey of 2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one?
The InChIKey is UDVIXCZPKKXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2S/c1-13(2)7-8-17(16(6)22)18(20)19(9-10-21-12-19)11-15(5)14(3)4/h13-14,17H,5,7-12H2,1-4,6H3.
What are the key properties of 2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one?
2-ethanethioyl-5-methyl-1-[3-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one has a molecular weight of 324.53 g/mol, XLogP of 5.01, 9 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-(3-methyl-2-methylidenebutyl)oxolan-3-yl]hexan-1-one is sourced from PubChem (CID 167107016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).