[(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride

C8H16ClNO2S — CID 146279080

IUPAC[(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride
SMILESCS(=O)(=O)[C@@H]1CC=C(CN)CC1.Cl
InChIInChI=1S/C8H15NO2S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h2,8H,3-6,9H2,1H3;1H/t8-;/m1./s1
InChIKeyKWIUJVDAAPGDLW-DDWIOCJRSA-N
MW225.74 g/mol
LogP0.89
Rot. Bonds2

About [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride

[(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride (PubChem CID 146279080) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride
PubChem CID146279080
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name[(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride
SMILESCS(=O)(=O)[C@@H]1CC=C(CN)CC1.Cl
InChIInChI=1S/C8H15NO2S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h2,8H,3-6,9H2,1H3;1H/t8-;/m1./s1
InChIKeyKWIUJVDAAPGDLW-DDWIOCJRSA-N
XLogP0.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 50.89
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 [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride?
The IUPAC name of [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride (CID 146279080) is [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride.
What is the SMILES notation for [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride?
The canonical SMILES for [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride is CS(=O)(=O)[C@@H]1CC=C(CN)CC1.Cl.
What is the InChIKey of [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride?
The InChIKey is KWIUJVDAAPGDLW-DDWIOCJRSA-N. The full InChI is InChI=1S/C8H15NO2S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h2,8H,3-6,9H2,1H3;1H/t8-;/m1./s1.
What are the key properties of [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride?
[(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride has a molecular weight of 225.74 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride is sourced from PubChem (CID 146279080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).