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

C16H20O3S — CID 171944535

IUPAC(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cccc(C(=O)C2CC3CCC(C2)S3(=O)=O)c1C
InChIInChI=1S/C16H20O3S/c1-10-4-3-5-15(11(10)2)16(17)12-8-13-6-7-14(9-12)20(13,18)19/h3-5,12-14H,6-9H2,1-2H3
InChIKeyPLMHIKSKEJCMHI-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.84
Rot. Bonds2

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

(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171944535) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171944535
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cccc(C(=O)C2CC3CCC(C2)S3(=O)=O)c1C
InChIInChI=1S/C16H20O3S/c1-10-4-3-5-15(11(10)2)16(17)12-8-13-6-7-14(9-12)20(13,18)19/h3-5,12-14H,6-9H2,1-2H3
InChIKeyPLMHIKSKEJCMHI-UHFFFAOYSA-N
XLogP2.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylphenyl)-(4-ethylcyclohexyl)methanone
CID 65392680
cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid
CID 90476274
3-(2,3-dimethylbenzoyl)cyclohexan-1-one
CID 79625320
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947652
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941789
(2,3-dimethylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105093800
(2,3-dimethylphenyl)-(2-methylcyclopentyl)methanone
CID 107186866
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone
CID 171949043
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
CID 171943438
[2-(difluoromethyl)phenyl]-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947736
1-cyclopropyl-2-(2,3-dimethylphenyl)ethane-1,2-dione
CID 91616312

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171944535) is (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is Cc1cccc(C(=O)C2CC3CCC(C2)S3(=O)=O)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is PLMHIKSKEJCMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-10-4-3-5-15(11(10)2)16(17)12-8-13-6-7-14(9-12)20(13,18)19/h3-5,12-14H,6-9H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 292.40 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171944535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).