4-[(2-methoxyphenyl)methyl]thiolan-3-one

C12H14O2S — CID 83196911

IUPAC4-[(2-methoxyphenyl)methyl]thiolan-3-one
SMILESCOc1ccccc1CC1CSCC1=O
InChIInChI=1S/C12H14O2S/c1-14-12-5-3-2-4-9(12)6-10-7-15-8-11(10)13/h2-5,10H,6-8H2,1H3
InChIKeyLTIAGMCXKYYICL-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.17
Rot. Bonds3

About 4-[(2-methoxyphenyl)methyl]thiolan-3-one

4-[(2-methoxyphenyl)methyl]thiolan-3-one (PubChem CID 83196911) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl]thiolan-3-one
PubChem CID83196911
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4-[(2-methoxyphenyl)methyl]thiolan-3-one
SMILESCOc1ccccc1CC1CSCC1=O
InChIInChI=1S/C12H14O2S/c1-14-12-5-3-2-4-9(12)6-10-7-15-8-11(10)13/h2-5,10H,6-8H2,1H3
InChIKeyLTIAGMCXKYYICL-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxy-3-pyridinyl)methyl]thiolan-3-one
CID 130559562
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4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
CID 83196907
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3-[(2-methoxyphenyl)methyl]cyclopentan-1-one
CID 64521537
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 110457916
2-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 82083610
4-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 63868794
(3S)-1-(4-ethoxyphenyl)-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
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CID 70842438

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(2-methoxyphenyl)methyl]thiolan-3-one (CID 83196911) is 4-[(2-methoxyphenyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl]thiolan-3-one is COc1ccccc1CC1CSCC1=O.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl]thiolan-3-one?
The InChIKey is LTIAGMCXKYYICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-14-12-5-3-2-4-9(12)6-10-7-15-8-11(10)13/h2-5,10H,6-8H2,1H3.
What are the key properties of 4-[(2-methoxyphenyl)methyl]thiolan-3-one?
4-[(2-methoxyphenyl)methyl]thiolan-3-one has a molecular weight of 222.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl]thiolan-3-one is sourced from PubChem (CID 83196911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).