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

C18H17ClN4O3S — CID 23502594

IUPAC(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESO=C1C=C(OC(=O)c2ccc(Cl)cc2CSc2nnnn2C2CC2)CCC1
InChIInChI=1S/C18H17ClN4O3S/c19-12-4-7-16(17(25)26-15-3-1-2-14(24)9-15)11(8-12)10-27-18-20-21-22-23(18)13-5-6-13/h4,7-9,13H,1-3,5-6,10H2
InChIKeyCSSIHXAXMYIOID-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.75
Rot. Bonds6

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

(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate (PubChem CID 23502594) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
PubChem CID23502594
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESO=C1C=C(OC(=O)c2ccc(Cl)cc2CSc2nnnn2C2CC2)CCC1
InChIInChI=1S/C18H17ClN4O3S/c19-12-4-7-16(17(25)26-15-3-1-2-14(24)9-15)11(8-12)10-27-18-20-21-22-23(18)13-5-6-13/h4,7-9,13H,1-3,5-6,10H2
InChIKeyCSSIHXAXMYIOID-UHFFFAOYSA-N
XLogP3.75
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.75
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-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate (CID 23502594) is (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate is O=C1C=C(OC(=O)c2ccc(Cl)cc2CSc2nnnn2C2CC2)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate?
The InChIKey is CSSIHXAXMYIOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-12-4-7-16(17(25)26-15-3-1-2-14(24)9-15)11(8-12)10-27-18-20-21-22-23(18)13-5-6-13/h4,7-9,13H,1-3,5-6,10H2.
What are the key properties of (3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate?
(3-oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate has a molecular weight of 404.88 g/mol, XLogP of 3.75, 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-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 23502594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).