10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione

C18H16O4S — CID 15072572

IUPAC10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione
SMILESCC1=C2C(CCS2(=O)=O)C2=C(C1)C(=O)C1=C(C2=O)C2C=CC1C2
InChIInChI=1S/C18H16O4S/c1-8-6-12-15(11-4-5-23(21,22)18(8)11)17(20)14-10-3-2-9(7-10)13(14)16(12)19/h2-3,9-11H,4-7H2,1H3
InChIKeySJOWVNDYURVKKO-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.05
Rot. Bonds

About 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione

10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione (PubChem CID 15072572) has the molecular formula C18H16O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione.

Molecular Properties

Compound Name10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione
PubChem CID15072572
Molecular FormulaC18H16O4S
Molecular Weight328.39 g/mol
Exact Mass328.08
IUPAC Name10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione
SMILESCC1=C2C(CCS2(=O)=O)C2=C(C1)C(=O)C1=C(C2=O)C2C=CC1C2
InChIInChI=1S/C18H16O4S/c1-8-6-12-15(11-4-5-23(21,22)18(8)11)17(20)14-10-3-2-9(7-10)13(14)16(12)19/h2-3,9-11H,4-7H2,1H3
InChIKeySJOWVNDYURVKKO-UHFFFAOYSA-N
XLogP2.05
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione?
The IUPAC name of 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione (CID 15072572) is 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione.
What is the SMILES notation for 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione?
The canonical SMILES for 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione is CC1=C2C(CCS2(=O)=O)C2=C(C1)C(=O)C1=C(C2=O)C2C=CC1C2.
What is the InChIKey of 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione?
The InChIKey is SJOWVNDYURVKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S/c1-8-6-12-15(11-4-5-23(21,22)18(8)11)17(20)14-10-3-2-9(7-10)13(14)16(12)19/h2-3,9-11H,4-7H2,1H3.
What are the key properties of 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione?
10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione has a molecular weight of 328.39 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-8,8-dioxo-8lambda6-thiapentacyclo[13.2.1.02,14.04,12.05,9]octadeca-2(14),4(12),9,16-tetraene-3,13-dione is sourced from PubChem (CID 15072572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).