[2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate

C13H14O3S — CID 12578982

IUPAC[2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate
SMILESCOc1ccc(SC2=C(OC(C)=O)CC2)cc1
InChIInChI=1S/C13H14O3S/c1-9(14)16-12-7-8-13(12)17-11-5-3-10(15-2)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyADEGFTVKXJXBMN-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.36
Rot. Bonds4

About [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate

[2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate (PubChem CID 12578982) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate
PubChem CID12578982
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name[2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate
SMILESCOc1ccc(SC2=C(OC(C)=O)CC2)cc1
InChIInChI=1S/C13H14O3S/c1-9(14)16-12-7-8-13(12)17-11-5-3-10(15-2)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyADEGFTVKXJXBMN-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-methoxyphenyl)sulfanylthiophen-2-yl]ethanone
CID 102101600
(5-formyl-5-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
CID 134936062
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate
CID 59273971
5-(4-methoxyphenyl)sulfanylthiophene-2-carboxylic acid
CID 21162525
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151
[4-(disulfanyl)phenyl] acetate
CID 175006225
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
methyl 4,5-dimethoxy-2-(4-methoxyphenyl)sulfanylbenzoate
CID 146311234
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate?
The IUPAC name of [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate (CID 12578982) is [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate.
What is the SMILES notation for [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate?
The canonical SMILES for [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate is COc1ccc(SC2=C(OC(C)=O)CC2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate?
The InChIKey is ADEGFTVKXJXBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-9(14)16-12-7-8-13(12)17-11-5-3-10(15-2)4-6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate?
[2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate has a molecular weight of 250.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)sulfanylcyclobuten-1-yl] acetate is sourced from PubChem (CID 12578982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).