tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate

C12H16N4O2S2 — CID 47120873

IUPACtert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nnnn1Cc1cccs1
InChIInChI=1S/C12H16N4O2S2/c1-12(2,3)18-10(17)8-20-11-13-14-15-16(11)7-9-5-4-6-19-9/h4-6H,7-8H2,1-3H3
InChIKeyJJHAFQVQMLYUHD-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate

tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 47120873) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
PubChem CID47120873
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Nametert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nnnn1Cc1cccs1
InChIInChI=1S/C12H16N4O2S2/c1-12(2,3)18-10(17)8-20-11-13-14-15-16(11)7-9-5-4-6-19-9/h4-6H,7-8H2,1-3H3
InChIKeyJJHAFQVQMLYUHD-UHFFFAOYSA-N
XLogP2.22
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 32711288
N-(2-cyano-3-methylbutan-2-yl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51244520
1-(2,5-dimethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987470
N-(propan-2-ylcarbamoyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987439
1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987883
N-[4-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 36987490
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987961
N-[(1R)-1-(furan-2-yl)ethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41142596
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9208434
N-(5-chloro-2-pyridinyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51244515
1-(2,3-dihydroindol-1-yl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9206940
5-[(2-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 47120849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate (CID 47120873) is tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate is CC(C)(C)OC(=O)CSc1nnnn1Cc1cccs1.
What is the InChIKey of tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is JJHAFQVQMLYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-12(2,3)18-10(17)8-20-11-13-14-15-16(11)7-9-5-4-6-19-9/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate?
tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 312.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 47120873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).