(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide

C9H13IN2O2S — CID 97161027

IUPAC(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1I
InChIInChI=1S/C9H13IN2O2S/c1-6-9(10)7(2)12(11-6)8-3-4-15(13,14)5-8/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyHOMAQDWMORHNOB-QMMMGPOBSA-N
MW340.19 g/mol
LogP1.46
Rot. Bonds1

About (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide

(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide (PubChem CID 97161027) has the molecular formula C9H13IN2O2S and a molecular weight of 340.19 g/mol. Its IUPAC name is (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
PubChem CID97161027
Molecular FormulaC9H13IN2O2S
Molecular Weight340.19 g/mol
Exact Mass339.97
IUPAC Name(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1I
InChIInChI=1S/C9H13IN2O2S/c1-6-9(10)7(2)12(11-6)8-3-4-15(13,14)5-8/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyHOMAQDWMORHNOB-QMMMGPOBSA-N
XLogP1.46
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
CID 99977007
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 62728955
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
N-cyclooctyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860171
N-cyclooctyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860170
(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 125449991
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide (CID 97161027) is (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1I.
What is the InChIKey of (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is HOMAQDWMORHNOB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13IN2O2S/c1-6-9(10)7(2)12(11-6)8-3-4-15(13,14)5-8/h8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide?
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 340.19 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 97161027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).