trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid

C9H17NO2S2 — CID 21128560

IUPACtrans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid
SMILESNCCSS[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C9H17NO2S2/c10-5-6-13-14-8-4-2-1-3-7(8)9(11)12/h7-8H,1-6,10H2,(H,11,12)/t7-,8-/m0/s1
InChIKeyCILZKOBQLDTNHQ-YUMQZZPRSA-N
MW235.37 g/mol
LogP1.97
Rot. Bonds5

About trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid

trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 21128560) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid
PubChem CID21128560
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Nametrans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid
SMILESNCCSS[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C9H17NO2S2/c10-5-6-13-14-8-4-2-1-3-7(8)9(11)12/h7-8H,1-6,10H2,(H,11,12)/t7-,8-/m0/s1
InChIKeyCILZKOBQLDTNHQ-YUMQZZPRSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid (CID 21128560) is trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid is NCCSS[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is CILZKOBQLDTNHQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO2S2/c10-5-6-13-14-8-4-2-1-3-7(8)9(11)12/h7-8H,1-6,10H2,(H,11,12)/t7-,8-/m0/s1.
What are the key properties of trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid?
trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 235.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(2-aminoethyldisulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21128560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).