3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide

C12H14N4O2S — CID 2941527

IUPAC3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ccccc1-c1nnnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N4O2S/c1-9-4-2-3-5-11(9)12-13-14-15-16(12)10-6-7-19(17,18)8-10/h2-5,10H,6-8H2,1H3
InChIKeyKYUKEECNEIOEBZ-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.01
Rot. Bonds2

About 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide

3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 2941527) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide
PubChem CID2941527
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1ccccc1-c1nnnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N4O2S/c1-9-4-2-3-5-11(9)12-13-14-15-16(12)10-6-7-19(17,18)8-10/h2-5,10H,6-8H2,1H3
InChIKeyKYUKEECNEIOEBZ-UHFFFAOYSA-N
XLogP1.01
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(4-Chlorophenyl)-1,2,3,4-tetraazolyl]thiolane-1,1-dione
CID 2941593
1-Cyclopropyl-5-[1-(1-phenylpropylsulfonyl)ethyl]tetrazole
CID 86819441
3-(5-Phenyl-1,2,3,4-tetraazolyl)thiolane-1,1-dione
CID 4108824
(3R)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 34483308
(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 34483312
N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 51075144
1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 72878852
1-[2-(Benzenesulfonyl)ethyl]-5-(2-fluorophenyl)tetrazole
CID 95784868
(3R)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97127724
(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97127725
1-[(3,4-difluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyltetrazol-5-amine
CID 137932232
5-(2-Fluorophenyl)-1-(3-propan-2-ylsulfonylpropyl)tetrazole
CID 145877229

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide (CID 2941527) is 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide is Cc1ccccc1-c1nnnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is KYUKEECNEIOEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-9-4-2-3-5-11(9)12-13-14-15-16(12)10-6-7-19(17,18)8-10/h2-5,10H,6-8H2,1H3.
What are the key properties of 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide?
3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 278.34 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylphenyl)tetrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 2941527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).