trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid

C13H19NO3S — CID 67430749

IUPACtrans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@](O)(c2nccs2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-11(2)8-13(17,9-14-6-7-18-9)5-4-12(11,3)10(15)16/h6-7,17H,4-5,8H2,1-3H3,(H,15,16)/t12-,13-/m1/s1
InChIKeyFZVYPTYGMNYYCP-CHWSQXEVSA-N
MW269.37 g/mol
LogP2.63
Rot. Bonds2

About trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid

trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 67430749) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID67430749
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametrans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@](O)(c2nccs2)CC[C@]1(C)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-11(2)8-13(17,9-14-6-7-18-9)5-4-12(11,3)10(15)16/h6-7,17H,4-5,8H2,1-3H3,(H,15,16)/t12-,13-/m1/s1
InChIKeyFZVYPTYGMNYYCP-CHWSQXEVSA-N
XLogP2.63
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid (CID 67430749) is trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid is CC1(C)C[C@@](O)(c2nccs2)CC[C@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is FZVYPTYGMNYYCP-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-11(2)8-13(17,9-14-6-7-18-9)5-4-12(11,3)10(15)16/h6-7,17H,4-5,8H2,1-3H3,(H,15,16)/t12-,13-/m1/s1.
What are the key properties of trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-hydroxy-1,2,2-trimethyl-4-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67430749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).