3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

C10H15NO2S2 — CID 61229647

IUPAC3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(C)c1nc(CSCCC(=O)O)cs1
InChIInChI=1S/C10H15NO2S2/c1-7(2)10-11-8(6-15-10)5-14-4-3-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeySLUZMJRJKORLMY-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.97
Rot. Bonds6

About 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 61229647) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID61229647
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(C)c1nc(CSCCC(=O)O)cs1
InChIInChI=1S/C10H15NO2S2/c1-7(2)10-11-8(6-15-10)5-14-4-3-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeySLUZMJRJKORLMY-UHFFFAOYSA-N
XLogP2.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;bis(N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine)
CID 11612288
3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 61487318
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylcarbamoylamino]acetic acid
CID 145463138
2-aminoacetic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
CID 11637350
methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate
CID 96503472
3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 43241285
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 110728040
4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61230226
2-aminobutanedioic acid;N-methyl-1-(2-propan-2-yl-1,3-thiazol-4-yl)methanamine
CID 11673884
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-amine
CID 66244562
4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107746403
methyl N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 110728086

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (CID 61229647) is 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is CC(C)c1nc(CSCCC(=O)O)cs1.
What is the InChIKey of 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is SLUZMJRJKORLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-7(2)10-11-8(6-15-10)5-14-4-3-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 245.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61229647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).