4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole

C10H13NO2S3 — CID 91660659

IUPAC4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole
SMILESCC#CCSCc1csc(CS(C)(=O)=O)n1
InChIInChI=1S/C10H13NO2S3/c1-3-4-5-14-6-9-7-15-10(11-9)8-16(2,12)13/h7H,5-6,8H2,1-2H3
InChIKeyGGVPZSORZPYVLZ-UHFFFAOYSA-N
MW275.42 g/mol
LogP1.94
Rot. Bonds5

About 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole

4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole (PubChem CID 91660659) has the molecular formula C10H13NO2S3 and a molecular weight of 275.42 g/mol. Its IUPAC name is 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole
PubChem CID91660659
Molecular FormulaC10H13NO2S3
Molecular Weight275.42 g/mol
Exact Mass275.01
IUPAC Name4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole
SMILESCC#CCSCc1csc(CS(C)(=O)=O)n1
InChIInChI=1S/C10H13NO2S3/c1-3-4-5-14-6-9-7-15-10(11-9)8-16(2,12)13/h7H,5-6,8H2,1-2H3
InChIKeyGGVPZSORZPYVLZ-UHFFFAOYSA-N
XLogP1.94
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole?
The IUPAC name of 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole (CID 91660659) is 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole?
The canonical SMILES for 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole is CC#CCSCc1csc(CS(C)(=O)=O)n1.
What is the InChIKey of 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole?
The InChIKey is GGVPZSORZPYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S3/c1-3-4-5-14-6-9-7-15-10(11-9)8-16(2,12)13/h7H,5-6,8H2,1-2H3.
What are the key properties of 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole?
4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole has a molecular weight of 275.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-2-ynylsulfanylmethyl)-2-(methylsulfonylmethyl)-1,3-thiazole is sourced from PubChem (CID 91660659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).