6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid

C10H11NO2S2 — CID 167206505

IUPAC6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid
SMILESO=S(O)C1=CCCCC(c2nccs2)=C1
InChIInChI=1S/C10H11NO2S2/c12-15(13)9-4-2-1-3-8(7-9)10-11-5-6-14-10/h4-7H,1-3H2,(H,12,13)
InChIKeyMLRMEYOVOUZRNL-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.82
Rot. Bonds2

About 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid

6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid (PubChem CID 167206505) has the molecular formula C10H11NO2S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid.

Molecular Properties

Compound Name6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid
PubChem CID167206505
Molecular FormulaC10H11NO2S2
Molecular Weight241.34 g/mol
Exact Mass241.02
IUPAC Name6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid
SMILESO=S(O)C1=CCCCC(c2nccs2)=C1
InChIInChI=1S/C10H11NO2S2/c12-15(13)9-4-2-1-3-8(7-9)10-11-5-6-14-10/h4-7H,1-3H2,(H,12,13)
InChIKeyMLRMEYOVOUZRNL-UHFFFAOYSA-N
XLogP2.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-ol;hydrate
CID 174259583
2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 170993017
bis[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 146425122
N-[2-(cyclopenten-1-yl)ethyl]-1,3-thiazol-2-amine
CID 106177509
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
2-(4-methylsulfinylphenyl)-1,3-thiazole
CID 123855062
2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid
CID 154673712
6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate
CID 167206496
3,5,6,7-tetrahydroquinoline
CID 150974486
N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazol-2-amine
CID 60658905
tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 58617606
2-(5,6,7,8-tetrahydroquinolin-2-yl)-1,3-thiazole
CID 159575387

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid?
The IUPAC name of 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid (CID 167206505) is 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid.
What is the SMILES notation for 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid?
The canonical SMILES for 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid is O=S(O)C1=CCCCC(c2nccs2)=C1.
What is the InChIKey of 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid?
The InChIKey is MLRMEYOVOUZRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S2/c12-15(13)9-4-2-1-3-8(7-9)10-11-5-6-14-10/h4-7H,1-3H2,(H,12,13).
What are the key properties of 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid?
6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid has a molecular weight of 241.34 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-thiazol-2-yl)cyclohepta-1,6-diene-1-sulfinic acid is sourced from PubChem (CID 167206505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).