1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one

C10H12N4O2S — CID 13091644

IUPAC1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
SMILESCn1nnnc1SCCCC(=O)c1ccco1
InChIInChI=1S/C10H12N4O2S/c1-14-10(11-12-13-14)17-7-3-4-8(15)9-5-2-6-16-9/h2,5-6H,3-4,7H2,1H3
InChIKeyNNLAFJVYHCDCAT-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.56
Rot. Bonds6

About 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one

1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one (PubChem CID 13091644) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
PubChem CID13091644
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
SMILESCn1nnnc1SCCCC(=O)c1ccco1
InChIInChI=1S/C10H12N4O2S/c1-14-10(11-12-13-14)17-7-3-4-8(15)9-5-2-6-16-9/h2,5-6H,3-4,7H2,1H3
InChIKeyNNLAFJVYHCDCAT-UHFFFAOYSA-N
XLogP1.56
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.56
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 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one?
The IUPAC name of 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one (CID 13091644) is 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one?
The canonical SMILES for 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one is Cn1nnnc1SCCCC(=O)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one?
The InChIKey is NNLAFJVYHCDCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-14-10(11-12-13-14)17-7-3-4-8(15)9-5-2-6-16-9/h2,5-6H,3-4,7H2,1H3.
What are the key properties of 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one?
1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one has a molecular weight of 252.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one is sourced from PubChem (CID 13091644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).