(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone

C13H18O4S — CID 104799669

IUPAC(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCc1ccoc1C(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H18O4S/c1-9-6-7-17-13(9)12(14)10-4-3-5-11(8-10)18(2,15)16/h6-7,10-11H,3-5,8H2,1-2H3
InChIKeyMRMLQNGMBCGHSE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.37
Rot. Bonds3

About (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone

(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone (PubChem CID 104799669) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone
PubChem CID104799669
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCc1ccoc1C(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H18O4S/c1-9-6-7-17-13(9)12(14)10-4-3-5-11(8-10)18(2,15)16/h6-7,10-11H,3-5,8H2,1-2H3
InChIKeyMRMLQNGMBCGHSE-UHFFFAOYSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluoro-5-methylphenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115786050
(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
CID 102923191
(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 107957262
3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 105117697
(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115785925
(3-methylsulfonylcyclohexyl)-(thiadiazol-4-yl)methanone
CID 105117717
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
CID 115786097
(2-methylfuran-3-yl)-(3-methylsulfonylcyclohexyl)methanamine
CID 104789652
cyclobutyl 3-methylfuran-2-carboxylate
CID 131114203
(2-ethyloxolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 114106574
(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115785817

Frequently Asked Questions

What is the IUPAC name of (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone?
The IUPAC name of (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone (CID 104799669) is (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone.
What is the SMILES notation for (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone?
The canonical SMILES for (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone is Cc1ccoc1C(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone?
The InChIKey is MRMLQNGMBCGHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9-6-7-17-13(9)12(14)10-4-3-5-11(8-10)18(2,15)16/h6-7,10-11H,3-5,8H2,1-2H3.
What are the key properties of (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone?
(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone has a molecular weight of 270.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone is sourced from PubChem (CID 104799669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).