[(2S)-2-(sulfinatoamino)propanoyl]cyclohexane

C9H16NO3S- — CID 57158833

IUPAC[(2S)-2-(sulfinatoamino)propanoyl]cyclohexane
SMILESC[C@H](NS(=O)[O-])C(=O)C1CCCCC1
InChIInChI=1S/C9H17NO3S/c1-7(10-14(12)13)9(11)8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,12,13)/p-1/t7-/m0/s1
InChIKeyZFISFBUQUFPANF-ZETCQYMHSA-M
MW218.30 g/mol
LogP0.91
Rot. Bonds4

About [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane

[(2S)-2-(sulfinatoamino)propanoyl]cyclohexane (PubChem CID 57158833) has the molecular formula C9H16NO3S- and a molecular weight of 218.30 g/mol. Its IUPAC name is [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane.

Molecular Properties

Compound Name[(2S)-2-(sulfinatoamino)propanoyl]cyclohexane
PubChem CID57158833
Molecular FormulaC9H16NO3S-
Molecular Weight218.30 g/mol
Exact Mass218.09
IUPAC Name[(2S)-2-(sulfinatoamino)propanoyl]cyclohexane
SMILESC[C@H](NS(=O)[O-])C(=O)C1CCCCC1
InChIInChI=1S/C9H17NO3S/c1-7(10-14(12)13)9(11)8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,12,13)/p-1/t7-/m0/s1
InChIKeyZFISFBUQUFPANF-ZETCQYMHSA-M
XLogP0.91
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Aminocyclohexyl)ethan-1-one hydrochloride
CID 86775855
1-(3-Aminocyclohexyl)ethan-1-one
CID 57953949
3-Amino-4-(3,3-difluorocyclohexyl)butan-2-one
CID 167126220
(3R)-3-amino-4-(4,4-difluorocyclohexyl)butan-2-one
CID 167126222
1-(4-Aminocyclohexyl)butan-1-one
CID 487857
2-Amino-1-cyclohexyl-3,3-dimethylbutan-1-one
CID 9942746
1-(2-Aminocyclohexyl)ethanone
CID 13643521
1-(2-Aminocyclohexyl)ethan-1-one hydrochloride
CID 13643522
1-Amino-1-cyclohexylpropan-2-one
CID 18726547
3-Amino-4-cyclohexylbutan-2-one
CID 20668322
1-Amino-1-(4-methylcyclohexyl)propan-2-one
CID 21026133
(2S)-2-amino-1-cyclohexyl-3-methylbutan-1-one
CID 21305277

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane?
The IUPAC name of [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane (CID 57158833) is [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane.
What is the SMILES notation for [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane?
The canonical SMILES for [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane is C[C@H](NS(=O)[O-])C(=O)C1CCCCC1.
What is the InChIKey of [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane?
The InChIKey is ZFISFBUQUFPANF-ZETCQYMHSA-M. The full InChI is InChI=1S/C9H17NO3S/c1-7(10-14(12)13)9(11)8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,12,13)/p-1/t7-/m0/s1.
What are the key properties of [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane?
[(2S)-2-(sulfinatoamino)propanoyl]cyclohexane has a molecular weight of 218.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(sulfinatoamino)propanoyl]cyclohexane is sourced from PubChem (CID 57158833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).