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

C11H17NO2S2 — CID 102626094

IUPAC2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
SMILESCCCCCCc1csc(SCC(=O)O)n1
InChIInChI=1S/C11H17NO2S2/c1-2-3-4-5-6-9-7-15-11(12-9)16-8-10(13)14/h7H,2-6,8H2,1H3,(H,13,14)
InChIKeyVCCCQURZOCWDHX-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.44
Rot. Bonds8

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

2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid (PubChem CID 102626094) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
PubChem CID102626094
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
SMILESCCCCCCc1csc(SCC(=O)O)n1
InChIInChI=1S/C11H17NO2S2/c1-2-3-4-5-6-9-7-15-11(12-9)16-8-10(13)14/h7H,2-6,8H2,1H3,(H,13,14)
InChIKeyVCCCQURZOCWDHX-UHFFFAOYSA-N
XLogP3.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.44
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

4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole
CID 141353675
2-[2-[2-(butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395772
2-bromo-4-hexyl-1,3-thiazole
CID 68801320
acetic acid;4-ethyl-2-tridecyl-1,3-thiazole
CID 70113929
2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid
CID 21298309
N-hexyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 47115851
2-[2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395473
2-(4-decylphenyl)sulfanylacetic acid
CID 139931899
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-ethyl-4-pentyl-1,3-thiazole
CID 130290438
2-[[5-(4-hexadecyl-5-hydroxy-2-sulfanylphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 54322339
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-pentylacetamide
CID 16898725

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid (CID 102626094) is 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid is CCCCCCc1csc(SCC(=O)O)n1.
What is the InChIKey of 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is VCCCQURZOCWDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-2-3-4-5-6-9-7-15-11(12-9)16-8-10(13)14/h7H,2-6,8H2,1H3,(H,13,14).
What are the key properties of 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid?
2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 259.40 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 102626094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).