2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde

C10H13NO3S2 — CID 115091065

IUPAC2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(CC2CCCS(=O)(=O)C2)s1
InChIInChI=1S/C10H13NO3S2/c12-6-9-5-11-10(15-9)4-8-2-1-3-16(13,14)7-8/h5-6,8H,1-4,7H2
InChIKeyYHIXFYABABWQLZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.32
Rot. Bonds3

About 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde

2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 115091065) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
PubChem CID115091065
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(CC2CCCS(=O)(=O)C2)s1
InChIInChI=1S/C10H13NO3S2/c12-6-9-5-11-10(15-9)4-8-2-1-3-16(13,14)7-8/h5-6,8H,1-4,7H2
InChIKeyYHIXFYABABWQLZ-UHFFFAOYSA-N
XLogP1.32
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-5-yl]ethanol
CID 115091052
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-5-carbaldehyde
CID 115086290
2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091074
2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 115090145
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090109
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115090067
5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
CID 115094200
3-[(1,1-dioxothian-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-amine
CID 117151466
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol
CID 115088925
(3S)-3-(chloromethyl)thiane 1,1-dioxide
CID 124510199
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
CID 115090786
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde (CID 115091065) is 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(CC2CCCS(=O)(=O)C2)s1.
What is the InChIKey of 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is YHIXFYABABWQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c12-6-9-5-11-10(15-9)4-8-2-1-3-16(13,14)7-8/h5-6,8H,1-4,7H2.
What are the key properties of 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde?
2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 259.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 115091065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).