ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate

C8H14N4O2S — CID 21295546

IUPACethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nnnn1C
InChIInChI=1S/C8H14N4O2S/c1-3-14-7(13)5-4-6-15-8-9-10-11-12(8)2/h3-6H2,1-2H3
InChIKeyIBJAXPBSPNCZDP-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.65
Rot. Bonds6

About ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate

ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate (PubChem CID 21295546) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
PubChem CID21295546
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Nameethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nnnn1C
InChIInChI=1S/C8H14N4O2S/c1-3-14-7(13)5-4-6-15-8-9-10-11-12(8)2/h3-6H2,1-2H3
InChIKeyIBJAXPBSPNCZDP-UHFFFAOYSA-N
XLogP0.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate (CID 21295546) is ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate is CCOC(=O)CCCSc1nnnn1C.
What is the InChIKey of ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate?
The InChIKey is IBJAXPBSPNCZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-3-14-7(13)5-4-6-15-8-9-10-11-12(8)2/h3-6H2,1-2H3.
What are the key properties of ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate?
ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate has a molecular weight of 230.29 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate is sourced from PubChem (CID 21295546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).