methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate

C9H10N4O3S — CID 2630224

IUPACmethyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnnn2C)o1
InChIInChI=1S/C9H10N4O3S/c1-13-9(10-11-12-13)17-5-6-3-4-7(16-6)8(14)15-2/h3-4H,5H2,1-2H3
InChIKeyVNWCOCYFBRLLPO-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.88
Rot. Bonds4

About methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2630224) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2630224
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Namemethyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnnn2C)o1
InChIInChI=1S/C9H10N4O3S/c1-13-9(10-11-12-13)17-5-6-3-4-7(16-6)8(14)15-2/h3-4H,5H2,1-2H3
InChIKeyVNWCOCYFBRLLPO-UHFFFAOYSA-N
XLogP0.88
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate (CID 2630224) is methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnnn2C)o1.
What is the InChIKey of methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is VNWCOCYFBRLLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-13-9(10-11-12-13)17-5-6-3-4-7(16-6)8(14)15-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 254.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-methyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2630224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).