1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane

C8H17N2O2S- — CID 69158753

IUPAC1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane
SMILESNCC1CCC(CNS(=O)[O-])CC1
InChIInChI=1S/C8H18N2O2S/c9-5-7-1-3-8(4-2-7)6-10-13(11)12/h7-8,10H,1-6,9H2,(H,11,12)/p-1
InChIKeyMRVSGXFZTROONN-UHFFFAOYSA-M
MW205.30 g/mol
LogP0.14
Rot. Bonds4

About 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane

1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane (PubChem CID 69158753) has the molecular formula C8H17N2O2S- and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane.

Molecular Properties

Compound Name1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane
PubChem CID69158753
Molecular FormulaC8H17N2O2S-
Molecular Weight205.30 g/mol
Exact Mass205.10
IUPAC Name1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane
SMILESNCC1CCC(CNS(=O)[O-])CC1
InChIInChI=1S/C8H18N2O2S/c9-5-7-1-3-8(4-2-7)6-10-13(11)12/h7-8,10H,1-6,9H2,(H,11,12)/p-1
InChIKeyMRVSGXFZTROONN-UHFFFAOYSA-M
XLogP0.14
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Cyclohexanedimethanamine
CID 17354
3-(Dimethylsulfamoylamino)propylcyclohexane
CID 53535321
1-[(Sulfamoylamino)methyl]-4-(trifluoromethyl)cyclohexane
CID 175947647
1-cyclohexyl-N-(cyclohexylmethylsulfamoyl)methanamine
CID 102243143
[4-(Azaniumylmethyl)cyclohexyl]methylazanium
CID 5242220
N-(cyclohexylmethyl)aminosulfonamide
CID 17894196
[4-(Aminomethyl)cyclohexyl]methyl-dimethyl-sulfamoylazanium
CID 18324777
N'-[4-(aminomethyl)cyclohexyl]methyl-N,N-dimethylsulfamide
CID 22254077
N-(cyclohexylmethyl)sulfamoyl chloride
CID 22279401
(Dimethylsulfamoylamino)methylcyclohexane
CID 35292128
2-(Sulfinatoamino)ethylcyclohexane
CID 57019003
1-(Sulfinatoamino)ethylcyclohexane
CID 57082838

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane?
The IUPAC name of 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane (CID 69158753) is 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane.
What is the SMILES notation for 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane?
The canonical SMILES for 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane is NCC1CCC(CNS(=O)[O-])CC1.
What is the InChIKey of 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane?
The InChIKey is MRVSGXFZTROONN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O2S/c9-5-7-1-3-8(4-2-7)6-10-13(11)12/h7-8,10H,1-6,9H2,(H,11,12)/p-1.
What are the key properties of 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane?
1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane has a molecular weight of 205.30 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-[(sulfinatoamino)methyl]cyclohexane is sourced from PubChem (CID 69158753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).