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

C18H17FN4O3S — CID 23502555

IUPAC(3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate
SMILESO=C1C=C(OC(=O)c2ccc(F)cc2CSc2nnnn2C2CC2)CCC1
InChIInChI=1S/C18H17FN4O3S/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
InChIKeyXZCMXOKBIJOVFS-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.23
Rot. Bonds6

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

(3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate (PubChem CID 23502555) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate
PubChem CID23502555
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name(3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate
SMILESO=C1C=C(OC(=O)c2ccc(F)cc2CSc2nnnn2C2CC2)CCC1
InChIInChI=1S/C18H17FN4O3S/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
InChIKeyXZCMXOKBIJOVFS-UHFFFAOYSA-N
XLogP3.23
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate with MolForge

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Related Compounds

(3-Oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate
CID 23502571
(5,5-Dimethyl-3-oxocyclohexen-1-yl) 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoate
CID 23502573
2-[(1-Cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoro-3-(3-oxocyclohexen-1-yl)benzoic acid
CID 69993038
2-[(1-Cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoic acid
CID 91374122
Methyl 2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 53614520
Methyl 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorobenzoate
CID 53622716
Methyl 5-fluoro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 60248937
2-[(1-Cyclopropyltetrazol-5-yl)sulfanylmethyl]-5-fluorobenzoic acid
CID 63293178
Methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate
CID 103749270
(3-Oxocyclohexen-1-yl) 4-methyl-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 23502552
(3-Oxocyclohexen-1-yl) 4-chloro-2-[(1-ethyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 23502574
(3-Oxocyclohexen-1-yl) 4-chloro-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 23502594

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate (CID 23502555) is (3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate is O=C1C=C(OC(=O)c2ccc(F)cc2CSc2nnnn2C2CC2)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate?
The InChIKey is XZCMXOKBIJOVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/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) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate?
(3-oxocyclohexen-1-yl) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate has a molecular weight of 388.42 g/mol, XLogP of 3.23, 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) 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzoate is sourced from PubChem (CID 23502555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).