4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide

C7H12N4O2S — CID 141009426

IUPAC4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nn[nH]n2)CC1
InChIInChI=1S/C7H12N4O2S/c12-14(13)3-1-6(2-4-14)5-7-8-10-11-9-7/h6H,1-5H2,(H,8,9,10,11)
InChIKeyQDRIPCXFNMLWSE-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.43
Rot. Bonds2

About 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide

4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide (PubChem CID 141009426) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide
PubChem CID141009426
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nn[nH]n2)CC1
InChIInChI=1S/C7H12N4O2S/c12-14(13)3-1-6(2-4-14)5-7-8-10-11-9-7/h6H,1-5H2,(H,8,9,10,11)
InChIKeyQDRIPCXFNMLWSE-UHFFFAOYSA-N
XLogP-0.43
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1H-inden-2-ylmethyl)-2H-tetrazole
CID 54265657
5-(pyrrolidin-2-ylmethyl)-2H-tetrazole
CID 53421238
6-[(1,1-dioxothian-4-yl)methyl]pyridazin-3-amine
CID 117105416
2-(2H-tetrazol-5-ylmethyl)piperidine
CID 84652779
5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-pyridazin-6-one
CID 117105429
4-[(5-chloropyridazin-3-yl)methyl]thiane 1,1-dioxide
CID 117105423
2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117129230
N-(2H-tetrazol-5-ylmethyl)cyclopropanesulfonamide
CID 64553492
O-[1-(1,1-dioxothian-4-yl)-2-methylpropan-2-yl]hydroxylamine
CID 117104683
4-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117131468
2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117133878
3-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 117146384

Frequently Asked Questions

What is the IUPAC name of 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide (CID 141009426) is 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide is O=S1(=O)CCC(Cc2nn[nH]n2)CC1.
What is the InChIKey of 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide?
The InChIKey is QDRIPCXFNMLWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c12-14(13)3-1-6(2-4-14)5-7-8-10-11-9-7/h6H,1-5H2,(H,8,9,10,11).
What are the key properties of 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide?
4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide has a molecular weight of 216.27 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide is sourced from PubChem (CID 141009426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).