(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

C16H20OS — CID 171944460

IUPAC(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCc1cccc(C(=O)C2CC3CCC(C2)S3)c1
InChIInChI=1S/C16H20OS/c1-2-11-4-3-5-12(8-11)16(17)13-9-14-6-7-15(10-13)18-14/h3-5,8,13-15H,2,6-7,9-10H2,1H3
InChIKeyAKRDIXHDRKNJHP-UHFFFAOYSA-N
MW260.40 g/mol
LogP4.11
Rot. Bonds3

About (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171944460) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171944460
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCc1cccc(C(=O)C2CC3CCC(C2)S3)c1
InChIInChI=1S/C16H20OS/c1-2-11-4-3-5-12(8-11)16(17)13-9-14-6-7-15(10-13)18-14/h3-5,8,13-15H,2,6-7,9-10H2,1H3
InChIKeyAKRDIXHDRKNJHP-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminocyclopentyl)-(3-ethylphenyl)methanone
CID 116587204
[3-(chloroamino)cyclohexyl]-(3-ethylphenyl)methanone
CID 130342338
(3-aminocyclohexyl)-(3-ethylphenyl)methanone
CID 116568892
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(3-ethylphenyl)methanone
CID 115788864
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735
(3-ethylphenyl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171944473
(3-ethylphenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105120186
(3-ethylphenyl)-(5-methyloxolan-2-yl)methanone
CID 115788879
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487
2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
CID 171946365
(2-methoxy-4-pyridinyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171943402
quinolin-7-yl(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941860

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171944460) is (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is CCc1cccc(C(=O)C2CC3CCC(C2)S3)c1.
What is the InChIKey of (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is AKRDIXHDRKNJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c1-2-11-4-3-5-12(8-11)16(17)13-9-14-6-7-15(10-13)18-14/h3-5,8,13-15H,2,6-7,9-10H2,1H3.
What are the key properties of (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 260.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171944460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).