(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C17H22O2S — CID 171946948

IUPAC(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCCOc1ccc(C(=O)C2CC3CCCC(C2)S3)cc1
InChIInChI=1S/C17H22O2S/c1-2-19-14-8-6-12(7-9-14)17(18)13-10-15-4-3-5-16(11-13)20-15/h6-9,13,15-16H,2-5,10-11H2,1H3
InChIKeyWHFYLAREVVRTAJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.33
Rot. Bonds4

About (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171946948) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171946948
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCCOc1ccc(C(=O)C2CC3CCCC(C2)S3)cc1
InChIInChI=1S/C17H22O2S/c1-2-19-14-8-6-12(7-9-14)17(18)13-10-15-4-3-5-16(11-13)20-15/h6-9,13,15-16H,2-5,10-11H2,1H3
InChIKeyWHFYLAREVVRTAJ-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-ethoxyphenyl)methanone
CID 171946941
(4-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946940
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735
(4-ethoxyphenyl)-(3-ethylcyclopentyl)methanone
CID 65407752
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
(4-ethoxyphenyl)-(oxolan-3-yl)methanone
CID 61272590
(3,3-difluorocyclohexyl)-(4-ethoxyphenyl)methanone
CID 114215551
(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410560
(4-butoxyphenyl)-(3-methylcyclohexyl)methanone
CID 105106502
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
N,N-dicyclohexyl-4-ethoxybenzamide
CID 4227580

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171946948) is (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is CCOc1ccc(C(=O)C2CC3CCCC(C2)S3)cc1.
What is the InChIKey of (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is WHFYLAREVVRTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-2-19-14-8-6-12(7-9-14)17(18)13-10-15-4-3-5-16(11-13)20-15/h6-9,13,15-16H,2-5,10-11H2,1H3.
What are the key properties of (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171946948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).