trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid

C13H20O4S — CID 54042645

IUPACtrans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H20O4S/c1-8(7-18-9(2)14)12(15)10-5-3-4-6-11(10)13(16)17/h8,10-11H,3-7H2,1-2H3,(H,16,17)/t8?,10-,11-/m1/s1
InChIKeyLNKQHINVIVNFGD-GUJYYOPSSA-N
MW272.37 g/mol
LogP2.36
Rot. Bonds5

About trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid (PubChem CID 54042645) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid
PubChem CID54042645
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Nametrans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H20O4S/c1-8(7-18-9(2)14)12(15)10-5-3-4-6-11(10)13(16)17/h8,10-11H,3-7H2,1-2H3,(H,16,17)/t8?,10-,11-/m1/s1
InChIKeyLNKQHINVIVNFGD-GUJYYOPSSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
1-(2-acetylcyclohexyl)-2-methylbutan-1-one
CID 149155642
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid
CID 124669057
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
cis-(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 724026
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
trans-(1S,2R)-2-iodocyclohexane-1-carboxylic acid
CID 101414084
2-(2-methylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3133162
cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 847386
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid (CID 54042645) is trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid is CC(=O)SCC(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid?
The InChIKey is LNKQHINVIVNFGD-GUJYYOPSSA-N. The full InChI is InChI=1S/C13H20O4S/c1-8(7-18-9(2)14)12(15)10-5-3-4-6-11(10)13(16)17/h8,10-11H,3-7H2,1-2H3,(H,16,17)/t8?,10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54042645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).