(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C13H14FNO2S — CID 107031820

IUPAC(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1ccc(F)c(S)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C13H14FNO2S/c14-11-4-1-8(5-12(11)18)13(16)15-6-9-2-3-10(7-15)17-9/h1,4-5,9-10,18H,2-3,6-7H2
InChIKeyPRWVCLSRLCGJPR-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.12
Rot. Bonds1

About (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 107031820) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID107031820
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1ccc(F)c(S)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C13H14FNO2S/c14-11-4-1-8(5-12(11)18)13(16)15-6-9-2-3-10(7-15)17-9/h1,4-5,9-10,18H,2-3,6-7H2
InChIKeyPRWVCLSRLCGJPR-UHFFFAOYSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
CID 107036472
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
(4-fluoro-3-sulfanylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107037232
(3-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371264
2-azabicyclo[2.2.1]heptan-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107025937
methyl N-[1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidin-3-yl]carbamate
CID 107034377
(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 107030669
(3-amino-4-methoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66393989
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 103714923

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 107031820) is (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1ccc(F)c(S)c1)N1CC2CCC(C1)O2.
What is the InChIKey of (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is PRWVCLSRLCGJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c14-11-4-1-8(5-12(11)18)13(16)15-6-9-2-3-10(7-15)17-9/h1,4-5,9-10,18H,2-3,6-7H2.
What are the key properties of (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?
(4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 267.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 107031820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).