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

C18H24O2S — CID 171940735

IUPAC(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCCCOc1cccc(C(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C18H24O2S/c1-2-9-20-15-6-3-5-13(10-15)18(19)14-11-16-7-4-8-17(12-14)21-16/h3,5-6,10,14,16-17H,2,4,7-9,11-12H2,1H3
InChIKeyCPLWFXAKGJQFPI-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.72
Rot. Bonds5

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

(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171940735) has the molecular formula C18H24O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171940735
Molecular FormulaC18H24O2S
Molecular Weight304.46 g/mol
Exact Mass304.15
IUPAC Name(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCCCOc1cccc(C(=O)C2CC3CCCC(C2)S3)c1
InChIInChI=1S/C18H24O2S/c1-2-9-20-15-6-3-5-13(10-15)18(19)14-11-16-7-4-8-17(12-14)21-16/h3,5-6,10,14,16-17H,2,4,7-9,11-12H2,1H3
InChIKeyCPLWFXAKGJQFPI-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl)-(3-propoxyphenyl)methanone
CID 114975149
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487
(4-ethoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171946948
N-cyclohexyl-3-propoxybenzamide
CID 4960053
acetyl 3-propoxybenzoate
CID 54339605
3-propoxybenzamide
CID 22311435
(3-ethoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947013
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
propan-2-yl 3-propoxybenzoate
CID 60979538
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
N,N-dimethyl-3-propoxybenzamide
CID 28639811

Frequently Asked Questions

What is the IUPAC name of (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171940735) is (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is CCCOc1cccc(C(=O)C2CC3CCCC(C2)S3)c1.
What is the InChIKey of (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is CPLWFXAKGJQFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-2-9-20-15-6-3-5-13(10-15)18(19)14-11-16-7-4-8-17(12-14)21-16/h3,5-6,10,14,16-17H,2,4,7-9,11-12H2,1H3.
What are the key properties of (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 304.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171940735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).