N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine

C14H27NO2S — CID 100662419

IUPACN-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
SMILESCCS(=O)(=O)CCN(C)C[C@@H]1C(C)=CCC[C@@H]1C
InChIInChI=1S/C14H27NO2S/c1-5-18(16,17)10-9-15(4)11-14-12(2)7-6-8-13(14)3/h7,13-14H,5-6,8-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyHSTDGJMOSMHHIW-UONOGXRCSA-N
MW273.44 g/mol
LogP2.35
Rot. Bonds6

About N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine

N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine (PubChem CID 100662419) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine.

Molecular Properties

Compound NameN-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
PubChem CID100662419
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC NameN-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
SMILESCCS(=O)(=O)CCN(C)C[C@@H]1C(C)=CCC[C@@H]1C
InChIInChI=1S/C14H27NO2S/c1-5-18(16,17)10-9-15(4)11-14-12(2)7-6-8-13(14)3/h7,13-14H,5-6,8-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyHSTDGJMOSMHHIW-UONOGXRCSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine
CID 86799420
4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 99856203
N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-methylsulfonylpiperidin-4-amine
CID 99635515
1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine
CID 99696900
(3R)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 129401308
2-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 129446377
N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-(methylsulfonylmethyl)aniline
CID 99832522
cis-(2S,6R)-N-(2-ethylsulfonylethyl)-N,2,6-trimethylcyclohexan-1-amine
CID 97214701
1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
CID 99832402
(2R,6R)-4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-methylmorpholine-2-carboxamide
CID 129429790
1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 99635547
5-[[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 129401871

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine?
The IUPAC name of N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine (CID 100662419) is N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine.
What is the SMILES notation for N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine?
The canonical SMILES for N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine is CCS(=O)(=O)CCN(C)C[C@@H]1C(C)=CCC[C@@H]1C.
What is the InChIKey of N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine?
The InChIKey is HSTDGJMOSMHHIW-UONOGXRCSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-5-18(16,17)10-9-15(4)11-14-12(2)7-6-8-13(14)3/h7,13-14H,5-6,8-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine?
N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine has a molecular weight of 273.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine is sourced from PubChem (CID 100662419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).