(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide

C6H8IN3O2S — CID 97049415

IUPAC(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](n2cnc(I)n2)C1
InChIInChI=1S/C6H8IN3O2S/c7-6-8-4-10(9-6)5-1-2-13(11,12)3-5/h4-5H,1-3H2/t5-/m1/s1
InChIKeyBXDKPOPWJBUHAG-RXMQYKEDSA-N
MW313.12 g/mol
LogP0.24
Rot. Bonds1

About (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide

(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide (PubChem CID 97049415) has the molecular formula C6H8IN3O2S and a molecular weight of 313.12 g/mol. Its IUPAC name is (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
PubChem CID97049415
Molecular FormulaC6H8IN3O2S
Molecular Weight313.12 g/mol
Exact Mass312.94
IUPAC Name(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H](n2cnc(I)n2)C1
InChIInChI=1S/C6H8IN3O2S/c7-6-8-4-10(9-6)5-1-2-13(11,12)3-5/h4-5H,1-3H2/t5-/m1/s1
InChIKeyBXDKPOPWJBUHAG-RXMQYKEDSA-N
XLogP0.24
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one
CID 114583749
3-pyrazol-1-ylthiolane 1,1-dioxide
CID 43531677
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
3-[4-(4-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79784925
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79787504
3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
CID 106720693
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
3-[4-(bromomethyl)imidazol-1-yl]thiolane 1,1-dioxide
CID 130482670
6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582027
3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
CID 104508628

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide (CID 97049415) is (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide is O=S1(=O)CC[C@@H](n2cnc(I)n2)C1.
What is the InChIKey of (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is BXDKPOPWJBUHAG-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H8IN3O2S/c7-6-8-4-10(9-6)5-1-2-13(11,12)3-5/h4-5H,1-3H2/t5-/m1/s1.
What are the key properties of (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 313.12 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 97049415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).