(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate

C17H17ClN4O3S — CID 23502574

IUPAC(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESCCn1nnnc1SCc1cc(Cl)ccc1C(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C17H17ClN4O3S/c1-2-22-17(19-20-21-22)26-10-11-8-12(18)6-7-15(11)16(24)25-14-5-3-4-13(23)9-14/h6-9H,2-5,10H2,1H3
InChIKeyWQAJTKIEXNTIJM-UHFFFAOYSA-N
MW392.87 g/mol
LogP3.43
Rot. Bonds6

About (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate

(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate (PubChem CID 23502574) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate
PubChem CID23502574
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Name(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESCCn1nnnc1SCc1cc(Cl)ccc1C(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C17H17ClN4O3S/c1-2-22-17(19-20-21-22)26-10-11-8-12(18)6-7-15(11)16(24)25-14-5-3-4-13(23)9-14/h6-9H,2-5,10H2,1H3
InChIKeyWQAJTKIEXNTIJM-UHFFFAOYSA-N
XLogP3.43
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 53.43
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-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate (CID 23502574) is (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate is CCn1nnnc1SCc1cc(Cl)ccc1C(=O)OC1=CC(=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate?
The InChIKey is WQAJTKIEXNTIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c1-2-22-17(19-20-21-22)26-10-11-8-12(18)6-7-15(11)16(24)25-14-5-3-4-13(23)9-14/h6-9H,2-5,10H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate?
(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate has a molecular weight of 392.87 g/mol, XLogP of 3.43, 6 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-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 23502574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).