1-[3-(thiolan-3-yl)phenyl]ethanone

C12H14OS — CID 84779240

IUPAC1-[3-(thiolan-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2CCSC2)c1
InChIInChI=1S/C12H14OS/c1-9(13)10-3-2-4-11(7-10)12-5-6-14-8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyZZTITCXKSRXAIM-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.11
Rot. Bonds2

About 1-[3-(thiolan-3-yl)phenyl]ethanone

1-[3-(thiolan-3-yl)phenyl]ethanone (PubChem CID 84779240) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-[3-(thiolan-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(thiolan-3-yl)phenyl]ethanone
PubChem CID84779240
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name1-[3-(thiolan-3-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2CCSC2)c1
InChIInChI=1S/C12H14OS/c1-9(13)10-3-2-4-11(7-10)12-5-6-14-8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyZZTITCXKSRXAIM-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307
1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
CID 84702269
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
1-[4-(thian-3-yl)phenyl]ethanone
CID 105476773
1-[3-(thian-2-yl)phenyl]ethanone
CID 105476785
2-[3-(thiolan-3-yl)phenyl]ethanol
CID 84780337
1-[3-(thian-3-ylmethyl)phenyl]ethanone
CID 105495401
(3-cyclobutylphenyl)-thiomorpholin-3-ylmethanone
CID 114607772
1-[3-(1,3-dioxan-2-yl)phenyl]ethanone
CID 59248607
3-amino-1-[3-(thietan-3-yl)phenyl]propan-1-one
CID 117316972
1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone
CID 158509553
3-[3-(thiolan-3-yl)phenoxy]propan-1-ol
CID 115042726

Frequently Asked Questions

What is the IUPAC name of 1-[3-(thiolan-3-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(thiolan-3-yl)phenyl]ethanone (CID 84779240) is 1-[3-(thiolan-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(thiolan-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(thiolan-3-yl)phenyl]ethanone is CC(=O)c1cccc(C2CCSC2)c1.
What is the InChIKey of 1-[3-(thiolan-3-yl)phenyl]ethanone?
The InChIKey is ZZTITCXKSRXAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-9(13)10-3-2-4-11(7-10)12-5-6-14-8-12/h2-4,7,12H,5-6,8H2,1H3.
What are the key properties of 1-[3-(thiolan-3-yl)phenyl]ethanone?
1-[3-(thiolan-3-yl)phenyl]ethanone has a molecular weight of 206.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thiolan-3-yl)phenyl]ethanone is sourced from PubChem (CID 84779240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).