(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone

C14H18O2S — CID 103433008

IUPAC(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone
SMILESCOc1c(C(=O)C2CCCS2)ccc(C)c1C
InChIInChI=1S/C14H18O2S/c1-9-6-7-11(14(16-3)10(9)2)13(15)12-5-4-8-17-12/h6-7,12H,4-5,8H2,1-3H3
InChIKeyAMLYAENUSYGVOV-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.39
Rot. Bonds3

About (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone

(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone (PubChem CID 103433008) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone
PubChem CID103433008
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone
SMILESCOc1c(C(=O)C2CCCS2)ccc(C)c1C
InChIInChI=1S/C14H18O2S/c1-9-6-7-11(14(16-3)10(9)2)13(15)12-5-4-8-17-12/h6-7,12H,4-5,8H2,1-3H3
InChIKeyAMLYAENUSYGVOV-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5,6-dimethyl-1,4-dithian-2-yl)-(2-methoxy-3,4-dimethylphenyl)methanone
CID 103433079
cyclopentyl-(2-methoxy-3,4-dimethylphenyl)methanone
CID 103432869
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
CID 80621939
(4-bromo-2-methoxyphenyl)-(thiolan-2-yl)methanone
CID 115369391
(3-fluoro-2-methylphenyl)-(thiolan-2-yl)methanone
CID 130952108
2,2-difluoro-1-(2-methoxy-3,4-dimethylphenyl)ethanone
CID 103433037
(2,4-dichlorophenyl)-(thiolan-2-yl)methanone
CID 14667238
cyclopentyl-(2,4-dimethoxy-3-methylphenyl)methanone
CID 82296372
2-(1-aminocyclopentyl)-1-(2-methoxy-3,4-dimethylphenyl)ethanone
CID 103434857
(2-methoxypyrimidin-5-yl)-(thiolan-2-yl)methanone
CID 130533796
(2,5-dibromophenyl)-(thiolan-2-yl)methanone
CID 114373340
(3,4-dimethylphenyl)-(2-methoxy-3,4-dimethylphenyl)methanone
CID 103435101

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone?
The IUPAC name of (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone (CID 103433008) is (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone?
The canonical SMILES for (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone is COc1c(C(=O)C2CCCS2)ccc(C)c1C.
What is the InChIKey of (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone?
The InChIKey is AMLYAENUSYGVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-9-6-7-11(14(16-3)10(9)2)13(15)12-5-4-8-17-12/h6-7,12H,4-5,8H2,1-3H3.
What are the key properties of (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone?
(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone has a molecular weight of 250.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 103433008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).