4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid

C11H14N4O2S2 — CID 82226004

IUPAC4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid
SMILESCSCCC(C(=O)O)n1nnnc1Cc1cccs1
InChIInChI=1S/C11H14N4O2S2/c1-18-6-4-9(11(16)17)15-10(12-13-14-15)7-8-3-2-5-19-8/h2-3,5,9H,4,6-7H2,1H3,(H,16,17)
InChIKeyBYPKYSWIJQXQRN-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.70
Rot. Bonds7

About 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid

4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid (PubChem CID 82226004) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid
PubChem CID82226004
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Name4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid
SMILESCSCCC(C(=O)O)n1nnnc1Cc1cccs1
InChIInChI=1S/C11H14N4O2S2/c1-18-6-4-9(11(16)17)15-10(12-13-14-15)7-8-3-2-5-19-8/h2-3,5,9H,4,6-7H2,1H3,(H,16,17)
InChIKeyBYPKYSWIJQXQRN-UHFFFAOYSA-N
XLogP1.70
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]pentanoic acid
CID 82225842
2-[5-[(4-chlorophenyl)methyl]tetrazol-1-yl]pentanoic acid
CID 82226047
2-[5-[(4-fluorophenyl)methyl]tetrazol-1-yl]pentanoic acid
CID 82226046
3-methyl-2-(5-thiophen-2-yltetrazol-1-yl)pentanoic acid
CID 82225831
2-[5-[(4-fluorophenyl)methyl]tetrazol-1-yl]hexanoic acid
CID 82226164
3-methylsulfanyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55079446
2-[5-(3-thiophen-2-ylpropyl)tetrazol-1-yl]acetic acid
CID 66042769
N-[[1-(1-thiophen-2-ylpropan-2-yl)tetrazol-5-yl]methyl]ethanamine
CID 63292400
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
4-[[5-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]aniline
CID 84759684
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 78815156

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid (CID 82226004) is 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid is CSCCC(C(=O)O)n1nnnc1Cc1cccs1.
What is the InChIKey of 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is BYPKYSWIJQXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-18-6-4-9(11(16)17)15-10(12-13-14-15)7-8-3-2-5-19-8/h2-3,5,9H,4,6-7H2,1H3,(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid?
4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 298.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[5-(thiophen-2-ylmethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 82226004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).