[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H18F2O2S — CID 171940487

IUPAC[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1cccc(OC(F)F)c1)C1CC2CCCC(C1)S2
InChIInChI=1S/C16H18F2O2S/c17-16(18)20-12-4-1-3-10(7-12)15(19)11-8-13-5-2-6-14(9-11)21-13/h1,3-4,7,11,13-14,16H,2,5-6,8-9H2
InChIKeyUNSIDXMGBDSNFY-UHFFFAOYSA-N
MW312.38 g/mol
LogP4.53
Rot. Bonds4

About [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171940487) has the molecular formula C16H18F2O2S and a molecular weight of 312.38 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171940487
Molecular FormulaC16H18F2O2S
Molecular Weight312.38 g/mol
Exact Mass312.10
IUPAC Name[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESO=C(c1cccc(OC(F)F)c1)C1CC2CCCC(C1)S2
InChIInChI=1S/C16H18F2O2S/c17-16(18)20-12-4-1-3-10(7-12)15(19)11-8-13-5-2-6-14(9-11)21-13/h1,3-4,7,11,13-14,16H,2,5-6,8-9H2
InChIKeyUNSIDXMGBDSNFY-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone with MolForge

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Related Compounds

(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735
(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944460
cyclobutyl-[4-(difluoromethoxy)phenyl]methanone
CID 115811389
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
(4-propan-2-yloxyphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171940602
2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946549
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171939863
(2-methylcyclopropyl)methyl 3-(difluoromethoxy)benzoate
CID 86889974
2,3-dihydro-1-benzofuran-5-yl(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945875

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171940487) is [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is O=C(c1cccc(OC(F)F)c1)C1CC2CCCC(C1)S2.
What is the InChIKey of [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is UNSIDXMGBDSNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O2S/c17-16(18)20-12-4-1-3-10(7-12)15(19)11-8-13-5-2-6-14(9-11)21-13/h1,3-4,7,11,13-14,16H,2,5-6,8-9H2.
What are the key properties of [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 312.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171940487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).