2-amino-2-cyclohexyl-2-methylsulfanylacetic acid

C9H17NO2S — CID 56980859

IUPAC2-amino-2-cyclohexyl-2-methylsulfanylacetic acid
SMILESCSC(N)(C(=O)O)C1CCCCC1
InChIInChI=1S/C9H17NO2S/c1-13-9(10,8(11)12)7-5-3-2-4-6-7/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyQBOFSJSTGPCWIO-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.67
Rot. Bonds3

About 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid

2-amino-2-cyclohexyl-2-methylsulfanylacetic acid (PubChem CID 56980859) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid.

Molecular Properties

Compound Name2-amino-2-cyclohexyl-2-methylsulfanylacetic acid
PubChem CID56980859
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-amino-2-cyclohexyl-2-methylsulfanylacetic acid
SMILESCSC(N)(C(=O)O)C1CCCCC1
InChIInChI=1S/C9H17NO2S/c1-13-9(10,8(11)12)7-5-3-2-4-6-7/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyQBOFSJSTGPCWIO-UHFFFAOYSA-N
XLogP1.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-1-amino-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 154707137
1-Amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 20552391
2-Amino-2-(1-methylsulfanylcyclohexyl)acetic acid
CID 22004245
(2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid
CID 89244464
2-Amino-2-cyclohexyl-4-methylsulfanylbutanoic acid
CID 140382207
2-Amino-2-cyclopentyl-4-methylsulfanylbutanoic acid
CID 140475020
2-Amino-2-(2-methylsulfanylethyl)decanoic acid
CID 141247502
2-Amino-4-ethyl-2-(2-methylsulfanylethyl)hexanoic acid
CID 141774046
2-Amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid
CID 142087772
2,6-Diamino-2,6-bis(2-methylsulfanylethyl)heptanedioic acid
CID 144452345
2-Amino-2-(2-methylsulfanylethyl)hexanoic acid
CID 144733112
2-Amino-2-(2-methylsulfanylethyl)dodecanoic acid
CID 145653495

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid?
The IUPAC name of 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid (CID 56980859) is 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid.
What is the SMILES notation for 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid?
The canonical SMILES for 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid is CSC(N)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid?
The InChIKey is QBOFSJSTGPCWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-13-9(10,8(11)12)7-5-3-2-4-6-7/h7H,2-6,10H2,1H3,(H,11,12).
What are the key properties of 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid?
2-amino-2-cyclohexyl-2-methylsulfanylacetic acid has a molecular weight of 203.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclohexyl-2-methylsulfanylacetic acid is sourced from PubChem (CID 56980859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).