2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid

C8H14N4O2S — CID 134318035

IUPAC2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid
SMILESCSCC[C@H](C)c1nnnn1CC(=O)O
InChIInChI=1S/C8H14N4O2S/c1-6(3-4-15-2)8-9-10-11-12(8)5-7(13)14/h6H,3-5H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyFOFBQQSEEXDNDC-LURJTMIESA-N
MW230.29 g/mol
LogP0.61
Rot. Bonds6

About 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid

2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid (PubChem CID 134318035) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid
PubChem CID134318035
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid
SMILESCSCC[C@H](C)c1nnnn1CC(=O)O
InChIInChI=1S/C8H14N4O2S/c1-6(3-4-15-2)8-9-10-11-12(8)5-7(13)14/h6H,3-5H2,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyFOFBQQSEEXDNDC-LURJTMIESA-N
XLogP0.61
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid (CID 134318035) is 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid is CSCC[C@H](C)c1nnnn1CC(=O)O.
What is the InChIKey of 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid?
The InChIKey is FOFBQQSEEXDNDC-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-6(3-4-15-2)8-9-10-11-12(8)5-7(13)14/h6H,3-5H2,1-2H3,(H,13,14)/t6-/m0/s1.
What are the key properties of 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid?
2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid has a molecular weight of 230.29 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-4-methylsulfanylbutan-2-yl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 134318035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).