2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one

C17H22O3S — CID 134877618

IUPAC2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one
SMILESCOc1ccccc1SC1(C(O)C2CCCCC2=O)CC1
InChIInChI=1S/C17H22O3S/c1-20-14-8-4-5-9-15(14)21-17(10-11-17)16(19)12-6-2-3-7-13(12)18/h4-5,8-9,12,16,19H,2-3,6-7,10-11H2,1H3
InChIKeyGYQKREKNCWCURN-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.44
Rot. Bonds5

About 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one

2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one (PubChem CID 134877618) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one
PubChem CID134877618
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one
SMILESCOc1ccccc1SC1(C(O)C2CCCCC2=O)CC1
InChIInChI=1S/C17H22O3S/c1-20-14-8-4-5-9-15(14)21-17(10-11-17)16(19)12-6-2-3-7-13(12)18/h4-5,8-9,12,16,19H,2-3,6-7,10-11H2,1H3
InChIKeyGYQKREKNCWCURN-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one?
The IUPAC name of 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one (CID 134877618) is 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one?
The canonical SMILES for 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one is COc1ccccc1SC1(C(O)C2CCCCC2=O)CC1.
What is the InChIKey of 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one?
The InChIKey is GYQKREKNCWCURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-20-14-8-4-5-9-15(14)21-17(10-11-17)16(19)12-6-2-3-7-13(12)18/h4-5,8-9,12,16,19H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one?
2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one has a molecular weight of 306.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[1-(2-methoxyphenyl)sulfanylcyclopropyl]methyl]cyclohexan-1-one is sourced from PubChem (CID 134877618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).