1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone

C15H20O4S — CID 103846375

IUPAC1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CS(=O)C1CCOC1C
InChIInChI=1S/C15H20O4S/c1-10(16)12-4-5-14(18-3)13(8-12)9-20(17)15-6-7-19-11(15)2/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyXDTZAHSFBXZEJY-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.32
Rot. Bonds5

About 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone

1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone (PubChem CID 103846375) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone
PubChem CID103846375
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CS(=O)C1CCOC1C
InChIInChI=1S/C15H20O4S/c1-10(16)12-4-5-14(18-3)13(8-12)9-20(17)15-6-7-19-11(15)2/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyXDTZAHSFBXZEJY-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone
CID 64638975
1-[4-methoxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43789493
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
CID 107753094
1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone
CID 95169203
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
CID 79327422
1-[(5-acetyl-2-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79179153
1-[3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 83136835
1-[4-methoxy-3-[[methyl(piperidin-4-yl)amino]methyl]phenyl]ethanone
CID 43607598
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone (CID 103846375) is 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CS(=O)C1CCOC1C.
What is the InChIKey of 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone?
The InChIKey is XDTZAHSFBXZEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10(16)12-4-5-14(18-3)13(8-12)9-20(17)15-6-7-19-11(15)2/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone has a molecular weight of 296.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone is sourced from PubChem (CID 103846375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).