(1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione

C19H18O2S — CID 91287433

IUPAC(1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(-c2ccsc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C19H18O2S/c1-11-2-3-12(15-6-7-22-10-15)9-16(11)17-18(20)13-4-5-14(8-13)19(17)21/h2-3,6-7,9-10,13-14,17H,4-5,8H2,1H3/t13-,14+,17?
InChIKeyAWXMKXXYHNXVSZ-VMZNBEPHSA-N
MW310.42 g/mol
LogP4.38
Rot. Bonds2

About (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione

(1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91287433) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione
PubChem CID91287433
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name(1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(-c2ccsc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C19H18O2S/c1-11-2-3-12(15-6-7-22-10-15)9-16(11)17-18(20)13-4-5-14(8-13)19(17)21/h2-3,6-7,9-10,13-14,17H,4-5,8H2,1H3/t13-,14+,17?
InChIKeyAWXMKXXYHNXVSZ-VMZNBEPHSA-N
XLogP4.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione (CID 91287433) is (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione is Cc1ccc(-c2ccsc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is AWXMKXXYHNXVSZ-VMZNBEPHSA-N. The full InChI is InChI=1S/C19H18O2S/c1-11-2-3-12(15-6-7-22-10-15)9-16(11)17-18(20)13-4-5-14(8-13)19(17)21/h2-3,6-7,9-10,13-14,17H,4-5,8H2,1H3/t13-,14+,17?.
What are the key properties of (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 310.42 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-methyl-5-thiophen-3-ylphenyl)bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91287433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).