2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone

C14H18OS — CID 123734693

IUPAC2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone
SMILESCC1=S(CC(=O)c2ccccc2)CCCC1
InChIInChI=1S/C14H18OS/c1-12-7-5-6-10-16(12)11-14(15)13-8-3-2-4-9-13/h2-4,8-9H,5-7,10-11H2,1H3
InChIKeyWOQFPXJXWFUJSF-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.51
Rot. Bonds3

About 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone

2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone (PubChem CID 123734693) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone
PubChem CID123734693
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone
SMILESCC1=S(CC(=O)c2ccccc2)CCCC1
InChIInChI=1S/C14H18OS/c1-12-7-5-6-10-16(12)11-14(15)13-8-3-2-4-9-13/h2-4,8-9H,5-7,10-11H2,1H3
InChIKeyWOQFPXJXWFUJSF-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dihydro-3H-1,3-thiazol-1-yl)-1-phenylethanone
CID 87956422
1-phenyl(111C)propan-1-one
CID 11159350
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenyl-2-[2-(trimethylstannylmethyl)cyclohexen-1-yl]ethanone
CID 135006832
methane;1-phenylpropan-1-one
CID 67638055
1-phenylpropan-1-one;zirconium
CID 173295106
2-ethylsulfonyl-1-phenylethanone
CID 19033550
2-dimethylphosphoryl-1-phenylethanone
CID 555432
benzene;2-hydroxy-1-phenylethanone
CID 174663024
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
1-phenylbutan-1-one
CID 10315

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone?
The IUPAC name of 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone (CID 123734693) is 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone is CC1=S(CC(=O)c2ccccc2)CCCC1.
What is the InChIKey of 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone?
The InChIKey is WOQFPXJXWFUJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-12-7-5-6-10-16(12)11-14(15)13-8-3-2-4-9-13/h2-4,8-9H,5-7,10-11H2,1H3.
What are the key properties of 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone?
2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone has a molecular weight of 234.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,3,4,5-tetrahydrothiopyran-1-yl)-1-phenylethanone is sourced from PubChem (CID 123734693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).