[2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

C18H21FO4S — CID 171943229

IUPAC[2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cc(F)ccc1OCC1CC1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C18H21FO4S/c19-13-3-6-17(23-10-11-1-2-11)16(9-13)18(20)12-7-14-4-5-15(8-12)24(14,21)22/h3,6,9,11-12,14-15H,1-2,4-5,7-8,10H2
InChIKeyQYQIMPPJLOMWQO-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.15
Rot. Bonds5

About [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

[2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171943229) has the molecular formula C18H21FO4S and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171943229
Molecular FormulaC18H21FO4S
Molecular Weight352.43 g/mol
Exact Mass352.11
IUPAC Name[2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cc(F)ccc1OCC1CC1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C18H21FO4S/c19-13-3-6-17(23-10-11-1-2-11)16(9-13)18(20)12-7-14-4-5-15(8-12)24(14,21)22/h3,6,9,11-12,14-15H,1-2,4-5,7-8,10H2
InChIKeyQYQIMPPJLOMWQO-UHFFFAOYSA-N
XLogP3.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

tert-butyl 3-[2-(cyclopropylmethoxy)-5-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943233
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-(cyclopropylmethoxy)-5-fluorophenyl]methanone
CID 171943241
2-(cyclopropylmethoxy)-4-fluorobenzamide
CID 70194943
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940539
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947652
2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612
(5-fluoro-2-methoxyphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171947307
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(2-ethoxy-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 82551437
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
2-[2-(cyclobutylmethoxy)-5-fluorophenyl]-2-hydroxyacetic acid
CID 117388525

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171943229) is [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1cc(F)ccc1OCC1CC1)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is QYQIMPPJLOMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO4S/c19-13-3-6-17(23-10-11-1-2-11)16(9-13)18(20)12-7-14-4-5-15(8-12)24(14,21)22/h3,6,9,11-12,14-15H,1-2,4-5,7-8,10H2.
What are the key properties of [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
[2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 352.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxy)-5-fluorophenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171943229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).