(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone

C19H20O3S — CID 171949043

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone
SMILESCc1ccc2ccccc2c1C(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C19H20O3S/c1-12-6-7-13-4-2-3-5-17(13)18(12)19(20)14-10-15-8-9-16(11-14)23(15,21)22/h2-7,14-16H,8-11H2,1H3
InChIKeyRGCHOPHPXXDTQE-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.69
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone (PubChem CID 171949043) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone
PubChem CID171949043
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone
SMILESCc1ccc2ccccc2c1C(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C19H20O3S/c1-12-6-7-13-4-2-3-5-17(13)18(12)19(20)14-10-15-8-9-16(11-14)23(15,21)22/h2-7,14-16H,8-11H2,1H3
InChIKeyRGCHOPHPXXDTQE-UHFFFAOYSA-N
XLogP3.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone (CID 171949043) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone is Cc1ccc2ccccc2c1C(=O)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone?
The InChIKey is RGCHOPHPXXDTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-12-6-7-13-4-2-3-5-17(13)18(12)19(20)14-10-15-8-9-16(11-14)23(15,21)22/h2-7,14-16H,8-11H2,1H3.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone has a molecular weight of 328.43 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylnaphthalen-1-yl)methanone is sourced from PubChem (CID 171949043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).