methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate

C16H20O4S — CID 107777644

IUPACmethyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(C(C)=O)ccc2O)CC1
InChIInChI=1S/C16H20O4S/c1-11(17)12-3-4-14(18)13(7-12)9-21-10-16(5-6-16)8-15(19)20-2/h3-4,7,18H,5-6,8-10H2,1-2H3
InChIKeyCLIBLUCXXQCYON-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.17
Rot. Bonds7

About methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777644) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107777644
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namemethyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(C(C)=O)ccc2O)CC1
InChIInChI=1S/C16H20O4S/c1-11(17)12-3-4-14(18)13(7-12)9-21-10-16(5-6-16)8-15(19)20-2/h3-4,7,18H,5-6,8-10H2,1-2H3
InChIKeyCLIBLUCXXQCYON-UHFFFAOYSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000231
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776119
methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-[1-[(5-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775939
methyl 2-[1-[[5-(hydrazinecarbonyl)-2-methylthiophen-3-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778289
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107775982
methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776191
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107778138
1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
CID 107752504

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107777644) is methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2cc(C(C)=O)ccc2O)CC1.
What is the InChIKey of methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is CLIBLUCXXQCYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-11(17)12-3-4-14(18)13(7-12)9-21-10-16(5-6-16)8-15(19)20-2/h3-4,7,18H,5-6,8-10H2,1-2H3.
What are the key properties of methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 308.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).