methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate

C15H19ClO3S — CID 107778041

IUPACmethyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H19ClO3S/c1-11-3-4-12(13(16)7-11)9-20(18)10-15(5-6-15)8-14(17)19-2/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeyXQHDXARKDJGYJQ-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.24
Rot. Bonds6

About methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate (PubChem CID 107778041) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
PubChem CID107778041
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H19ClO3S/c1-11-3-4-12(13(16)7-11)9-20(18)10-15(5-6-15)8-14(17)19-2/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeyXQHDXARKDJGYJQ-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777949
methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777825
methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777796
methyl 2-[1-[(1-methylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777810
(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
methyl 2-[1-(1,3-thiazol-5-ylmethylsulfinylmethyl)cyclopropyl]acetate
CID 107777752
methyl 2-[1-(2-chloro-4-methylphenoxy)cyclobutyl]acetate
CID 103272729
methyl 2-[(2-chloro-4-methylphenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 106869252
methyl 2-[1-[(2,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776640
methyl 2-[1-[(2-methyltetrazol-5-yl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777875
methyl 2-[1-(2-methylsulfonylethylsulfinylmethyl)cyclopropyl]acetate
CID 107777735
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate (CID 107778041) is methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)Cc2ccc(C)cc2Cl)CC1.
What is the InChIKey of methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The InChIKey is XQHDXARKDJGYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3S/c1-11-3-4-12(13(16)7-11)9-20(18)10-15(5-6-15)8-14(17)19-2/h3-4,7H,5-6,8-10H2,1-2H3.
What are the key properties of methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate has a molecular weight of 314.83 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-chloro-4-methylphenyl)methylsulfinylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).