4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine

C12H19NO3S — CID 134512967

IUPAC4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine
SMILESCC1([C@@H]2CCCO2)C=C(S(C)(=O)=O)C(N)=CC1
InChIInChI=1S/C12H19NO3S/c1-12(11-4-3-7-16-11)6-5-9(13)10(8-12)17(2,14)15/h5,8,11H,3-4,6-7,13H2,1-2H3/t11-,12?/m0/s1
InChIKeyXAPWYHXSTDSCRE-PXYINDEMSA-N
MW257.35 g/mol
LogP1.35
Rot. Bonds2

About 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine

4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 134512967) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine
PubChem CID134512967
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine
SMILESCC1([C@@H]2CCCO2)C=C(S(C)(=O)=O)C(N)=CC1
InChIInChI=1S/C12H19NO3S/c1-12(11-4-3-7-16-11)6-5-9(13)10(8-12)17(2,14)15/h5,8,11H,3-4,6-7,13H2,1-2H3/t11-,12?/m0/s1
InChIKeyXAPWYHXSTDSCRE-PXYINDEMSA-N
XLogP1.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(methylsulfonylmethyl)oxolane
CID 68993549
5-fluoro-6-methyl-6-(oxolan-2-yl)cyclohexa-2,4-dien-1-amine
CID 163515040
2-methyl-1-(oxan-2-yl)cyclopropan-1-amine
CID 84650279
4-chloro-2-methyl-2-(oxolan-2-yl)oxane
CID 130577734
N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide
CID 122209577
9-methylsulfonyl-1-(oxolan-2-ylmethyl)-1,3-diazaspiro[4.4]non-2-en-2-amine
CID 79504740
1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one
CID 114998406
1-methylsulfonyl-5-(oxolan-2-yl)pentan-3-amine
CID 115848376
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
2-(1,2-dimethylcyclopropyl)oxane
CID 57035000
3-methyl-5-oxo-3-(oxolan-2-yl)pyrrolidine-2-carboxylic acid
CID 130577831
N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide
CID 55175662

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine (CID 134512967) is 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine is CC1([C@@H]2CCCO2)C=C(S(C)(=O)=O)C(N)=CC1.
What is the InChIKey of 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is XAPWYHXSTDSCRE-PXYINDEMSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(11-4-3-7-16-11)6-5-9(13)10(8-12)17(2,14)15/h5,8,11H,3-4,6-7,13H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine?
4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 257.35 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methylsulfonyl-4-[(2S)-oxolan-2-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 134512967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).