1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine

C15H27NO2S — CID 99696900

IUPAC1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine
SMILESCC1=CCC[C@H](C)[C@@H]1CNCC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C15H27NO2S/c1-12-5-4-6-13(2)14(12)9-16-10-15(7-8-15)11-19(3,17)18/h5,13-14,16H,4,6-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyOOBCINRSIDAUBO-UONOGXRCSA-N
MW285.45 g/mol
LogP2.39
Rot. Bonds6

About 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine

1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine (PubChem CID 99696900) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine
PubChem CID99696900
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine
SMILESCC1=CCC[C@H](C)[C@@H]1CNCC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C15H27NO2S/c1-12-5-4-6-13(2)14(12)9-16-10-15(7-8-15)11-19(3,17)18/h5,13-14,16H,4,6-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyOOBCINRSIDAUBO-UONOGXRCSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine?
The IUPAC name of 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine (CID 99696900) is 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine.
What is the SMILES notation for 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine?
The canonical SMILES for 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine is CC1=CCC[C@H](C)[C@@H]1CNCC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine?
The InChIKey is OOBCINRSIDAUBO-UONOGXRCSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-12-5-4-6-13(2)14(12)9-16-10-15(7-8-15)11-19(3,17)18/h5,13-14,16H,4,6-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine?
1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine has a molecular weight of 285.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine is sourced from PubChem (CID 99696900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).