(3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate

C17H18N4O3S — CID 23502552

IUPAC(3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESCc1ccc(C(=O)OC2=CC(=O)CCC2)c(CSc2nnnn2C)c1
InChIInChI=1S/C17H18N4O3S/c1-11-6-7-15(16(23)24-14-5-3-4-13(22)9-14)12(8-11)10-25-17-18-19-20-21(17)2/h6-9H,3-5,10H2,1-2H3
InChIKeyPSFCQFUXUOWFOS-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.60
Rot. Bonds5

About (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate

(3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate (PubChem CID 23502552) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
PubChem CID23502552
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESCc1ccc(C(=O)OC2=CC(=O)CCC2)c(CSc2nnnn2C)c1
InChIInChI=1S/C17H18N4O3S/c1-11-6-7-15(16(23)24-14-5-3-4-13(22)9-14)12(8-11)10-25-17-18-19-20-21(17)2/h6-9H,3-5,10H2,1-2H3
InChIKeyPSFCQFUXUOWFOS-UHFFFAOYSA-N
XLogP2.60
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate (CID 23502552) is (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate is Cc1ccc(C(=O)OC2=CC(=O)CCC2)c(CSc2nnnn2C)c1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate?
The InChIKey is PSFCQFUXUOWFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-11-6-7-15(16(23)24-14-5-3-4-13(22)9-14)12(8-11)10-25-17-18-19-20-21(17)2/h6-9H,3-5,10H2,1-2H3.
What are the key properties of (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate?
(3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate has a molecular weight of 358.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 23502552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).