2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid

C13H19NO2S2 — CID 64740539

IUPAC2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCC1CCC(Sc2nc(CC(=O)O)cs2)CC1C
InChIInChI=1S/C13H19NO2S2/c1-8-3-4-11(5-9(8)2)18-13-14-10(7-17-13)6-12(15)16/h7-9,11H,3-6H2,1-2H3,(H,15,16)
InChIKeyFBWKATFQMWABSU-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.69
Rot. Bonds4

About 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 64740539) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID64740539
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCC1CCC(Sc2nc(CC(=O)O)cs2)CC1C
InChIInChI=1S/C13H19NO2S2/c1-8-3-4-11(5-9(8)2)18-13-14-10(7-17-13)6-12(15)16/h7-9,11H,3-6H2,1-2H3,(H,15,16)
InChIKeyFBWKATFQMWABSU-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclohex-2-en-1-ylsulfanyl-1,3-thiazol-4-yl)acetic acid
CID 114619590
2-[2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708806
2-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708872
2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 115938820
2-[2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575566
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-(2-cyclopentyl-1,3-thiazol-4-yl)acetic acid
CID 60922034
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 103177430
2-[2-(3-ethylcyclopentyl)-1,3-thiazol-4-yl]acetic acid
CID 65409041
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 64740539) is 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid is CC1CCC(Sc2nc(CC(=O)O)cs2)CC1C.
What is the InChIKey of 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FBWKATFQMWABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-8-3-4-11(5-9(8)2)18-13-14-10(7-17-13)6-12(15)16/h7-9,11H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 285.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylcyclohexyl)sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 64740539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).