[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine

C9H17NO2S — CID 89495945

IUPAC[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine
SMILESC[C@@H]1C=CC(CN)CC1S(C)(=O)=O
InChIInChI=1S/C9H17NO2S/c1-7-3-4-8(6-10)5-9(7)13(2,11)12/h3-4,7-9H,5-6,10H2,1-2H3/t7-,8?,9?/m1/s1
InChIKeyJYSHHQQKEVBSDC-AFPNSQJFSA-N
MW203.31 g/mol
LogP0.57
Rot. Bonds2

About [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine

[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine (PubChem CID 89495945) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine.

Molecular Properties

Compound Name[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine
PubChem CID89495945
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine
SMILESC[C@@H]1C=CC(CN)CC1S(C)(=O)=O
InChIInChI=1S/C9H17NO2S/c1-7-3-4-8(6-10)5-9(7)13(2,11)12/h3-4,7-9H,5-6,10H2,1-2H3/t7-,8?,9?/m1/s1
InChIKeyJYSHHQQKEVBSDC-AFPNSQJFSA-N
XLogP0.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.57
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 [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine?
The IUPAC name of [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine (CID 89495945) is [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine.
What is the SMILES notation for [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine?
The canonical SMILES for [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine is C[C@@H]1C=CC(CN)CC1S(C)(=O)=O.
What is the InChIKey of [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine?
The InChIKey is JYSHHQQKEVBSDC-AFPNSQJFSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7-3-4-8(6-10)5-9(7)13(2,11)12/h3-4,7-9H,5-6,10H2,1-2H3/t7-,8?,9?/m1/s1.
What are the key properties of [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine?
[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine has a molecular weight of 203.31 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine is sourced from PubChem (CID 89495945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).