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

C13H25NOS — CID 99696846

IUPACN-[[(1S,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-IOASZLSFSA-N
MW243.42 g/mol
LogP2.34
Rot. Bonds6

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

N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine (PubChem CID 99696846) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine
PubChem CID99696846
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-[[(1S,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-IOASZLSFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine?
The IUPAC name of N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine (CID 99696846) is N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine.
What is the SMILES notation for N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine?
The canonical SMILES for N-[[(1S,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-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine?
The InChIKey is HWQPBNPAKZEJAL-IOASZLSFSA-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-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine?
N-[[(1S,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-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine is sourced from PubChem (CID 99696846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).