1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane

C8H14NO4S- — CID 57032516

IUPAC1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane
SMILESCOC(=O)C1(NS(=O)[O-])CCCCC1
InChIInChI=1S/C8H15NO4S/c1-13-7(10)8(9-14(11)12)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,11,12)/p-1
InChIKeyWGAZATLNYNNUGH-UHFFFAOYSA-M
MW220.27 g/mol
LogP0.25
Rot. Bonds3

About 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane

1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane (PubChem CID 57032516) has the molecular formula C8H14NO4S- and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane.

Molecular Properties

Compound Name1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane
PubChem CID57032516
Molecular FormulaC8H14NO4S-
Molecular Weight220.27 g/mol
Exact Mass220.06
IUPAC Name1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane
SMILESCOC(=O)C1(NS(=O)[O-])CCCCC1
InChIInChI=1S/C8H15NO4S/c1-13-7(10)8(9-14(11)12)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,11,12)/p-1
InChIKeyWGAZATLNYNNUGH-UHFFFAOYSA-M
XLogP0.25
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
methyl 1-(cyclohexylamino)cyclohexane-1-carboxylate
CID 54892504
methyl 1-(prop-2-ynylamino)cyclohexane-1-carboxylate
CID 62367369
methyl 1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 60796416
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
methyl 1-(butan-2-ylamino)cyclooctane-1-carboxylate
CID 54908156
methyl 1-(dimethylsulfamoylamino)cycloheptane-1-carboxylate
CID 35326429
methyl 1-(propan-2-ylamino)cyclobutane-1-carboxylate
CID 62389126
methyl 1-(chloromethylsulfonylamino)cyclohexane-1-carboxylate
CID 107858830
methyl 1-(diethoxyphosphorylamino)cyclohexane-1-carboxylate
CID 110192724
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
(1-methoxycarbonylcyclohexyl)methanesulfinic acid
CID 165454849

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane?
The IUPAC name of 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane (CID 57032516) is 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane.
What is the SMILES notation for 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane?
The canonical SMILES for 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane is COC(=O)C1(NS(=O)[O-])CCCCC1.
What is the InChIKey of 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane?
The InChIKey is WGAZATLNYNNUGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO4S/c1-13-7(10)8(9-14(11)12)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,11,12)/p-1.
What are the key properties of 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane?
1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane has a molecular weight of 220.27 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-1-(sulfinatoamino)cyclohexane is sourced from PubChem (CID 57032516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).