(2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

C19H26O3S — CID 171949693

IUPAC(2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCc1cc(C)cc(CC)c1C(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C19H26O3S/c1-4-13-8-12(3)9-14(5-2)18(13)19(20)15-10-16-6-7-17(11-15)23(16,21)22/h8-9,15-17H,4-7,10-11H2,1-3H3
InChIKeyKGCUTCBBTADIEK-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.66
Rot. Bonds4

About (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

(2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171949693) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171949693
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name(2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCc1cc(C)cc(CC)c1C(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C19H26O3S/c1-4-13-8-12(3)9-14(5-2)18(13)19(20)15-10-16-6-7-17(11-15)23(16,21)22/h8-9,15-17H,4-7,10-11H2,1-3H3
InChIKeyKGCUTCBBTADIEK-UHFFFAOYSA-N
XLogP3.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171949693) is (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is CCc1cc(C)cc(CC)c1C(=O)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is KGCUTCBBTADIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-4-13-8-12(3)9-14(5-2)18(13)19(20)15-10-16-6-7-17(11-15)23(16,21)22/h8-9,15-17H,4-7,10-11H2,1-3H3.
What are the key properties of (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
(2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 334.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethyl-4-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171949693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).