4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one

C14H18O3S — CID 117034504

IUPAC4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one
SMILESCOc1ccc(OC)c(SC2CCC(=O)CC2)c1
InChIInChI=1S/C14H18O3S/c1-16-11-5-8-13(17-2)14(9-11)18-12-6-3-10(15)4-7-12/h5,8-9,12H,3-4,6-7H2,1-2H3
InChIKeyQUTIOVHDTXEXLR-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.31
Rot. Bonds4

About 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one

4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one (PubChem CID 117034504) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one
PubChem CID117034504
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one
SMILESCOc1ccc(OC)c(SC2CCC(=O)CC2)c1
InChIInChI=1S/C14H18O3S/c1-16-11-5-8-13(17-2)14(9-11)18-12-6-3-10(15)4-7-12/h5,8-9,12H,3-4,6-7H2,1-2H3
InChIKeyQUTIOVHDTXEXLR-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethoxyphenyl)sulfanylpyrrolidine
CID 117033009
2-cyclopentylsulfanyl-4-methoxyaniline
CID 79518058
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
4-methoxy-2-(oxan-4-ylsulfanyl)aniline
CID 79518481
3-(2,5-dimethoxyphenyl)sulfanylmorpholine
CID 117034229
4-(4-methoxyphenoxy)cyclohexan-1-one
CID 22467175
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
2-(2,5-dimethoxyphenyl)sulfanylacetate
CID 6928078
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 124886513
4-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 116941932
(3R)-3-(3-methoxyphenyl)sulfanylcyclohexan-1-one
CID 102024528
2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one?
The IUPAC name of 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one (CID 117034504) is 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one is COc1ccc(OC)c(SC2CCC(=O)CC2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one?
The InChIKey is QUTIOVHDTXEXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-16-11-5-8-13(17-2)14(9-11)18-12-6-3-10(15)4-7-12/h5,8-9,12H,3-4,6-7H2,1-2H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one?
4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one has a molecular weight of 266.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 117034504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).