N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine

C10H19NO2S — CID 60921050

IUPACN-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCC1CC=CCC1
InChIInChI=1S/C10H19NO2S/c1-14(12,13)8-7-11-9-10-5-3-2-4-6-10/h2-3,10-11H,4-9H2,1H3
InChIKeyXBWKQTHTSSLROP-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.98
Rot. Bonds5

About N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine

N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine (PubChem CID 60921050) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine
PubChem CID60921050
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)CCNCC1CC=CCC1
InChIInChI=1S/C10H19NO2S/c1-14(12,13)8-7-11-9-10-5-3-2-4-6-10/h2-3,10-11H,4-9H2,1H3
InChIKeyXBWKQTHTSSLROP-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine (CID 60921050) is N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine is CS(=O)(=O)CCNCC1CC=CCC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine?
The InChIKey is XBWKQTHTSSLROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-14(12,13)8-7-11-9-10-5-3-2-4-6-10/h2-3,10-11H,4-9H2,1H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine?
N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine has a molecular weight of 217.33 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 60921050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).