N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine

C13H25NOS — CID 99696844

IUPACN-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine
SMILESCC1=CCC[C@@H](C)[C@H]1CNCCC[S@](C)=O
InChIInChI=1S/C13H25NOS/c1-11-6-4-7-12(2)13(11)10-14-8-5-9-16(3)15/h6,12-14H,4-5,7-10H2,1-3H3/t12-,13+,16+/m1/s1
InChIKeyHWQPBNPAKZEJAL-WWGRRREGSA-N
MW243.42 g/mol
LogP2.34
Rot. Bonds6

About N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine

N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine (PubChem CID 99696844) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine
PubChem CID99696844
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine
SMILESCC1=CCC[C@@H](C)[C@H]1CNCCC[S@](C)=O
InChIInChI=1S/C13H25NOS/c1-11-6-4-7-12(2)13(11)10-14-8-5-9-16(3)15/h6,12-14H,4-5,7-10H2,1-3H3/t12-,13+,16+/m1/s1
InChIKeyHWQPBNPAKZEJAL-WWGRRREGSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-ethyl-2-methylsulfonylbutan-1-amine
CID 97240117
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole
CID 143198967
(E)-3-ethyl-4-methyl-8-methylsulfinyl-2-propylnon-4-en-1-amine
CID 155008146
(Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine
CID 166827972
3-(5-Methylsulfonylcyclohexa-1,3-dien-1-yl)pyrrolidine
CID 44460787
N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfanylethanamine
CID 60663567
N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine
CID 60921050
N-(cyclohex-3-en-1-ylmethyl)-3-methylsulfonylpropan-1-amine
CID 61020189
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine
CID 61020766
N-(cyclohex-3-en-1-ylmethyl)-2-ethylsulfonylethanamine
CID 61948610
N-(cyclohex-3-en-1-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 61948786

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine?
The IUPAC name of N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine (CID 99696844) is N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine.
What is the SMILES notation for N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine?
The canonical SMILES for N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine is CC1=CCC[C@@H](C)[C@H]1CNCCC[S@](C)=O.
What is the InChIKey of N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine?
The InChIKey is HWQPBNPAKZEJAL-WWGRRREGSA-N. The full InChI is InChI=1S/C13H25NOS/c1-11-6-4-7-12(2)13(11)10-14-8-5-9-16(3)15/h6,12-14H,4-5,7-10H2,1-3H3/t12-,13+,16+/m1/s1.
What are the key properties of N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine?
N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine has a molecular weight of 243.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine is sourced from PubChem (CID 99696844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).