7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione

C16H18O3S — CID 4916983

IUPAC7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione
SMILESCc1ccsc1C1CC(=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H18O3S/c1-9-4-5-20-15(9)10-6-13(18)19-12-8-16(2,3)7-11(17)14(10)12/h4-5,10H,6-8H2,1-3H3
InChIKeyHOMDTHLAZPJLIY-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.73
Rot. Bonds1

About 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione

7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione (PubChem CID 4916983) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione
PubChem CID4916983
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione
SMILESCc1ccsc1C1CC(=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H18O3S/c1-9-4-5-20-15(9)10-6-13(18)19-12-8-16(2,3)7-11(17)14(10)12/h4-5,10H,6-8H2,1-3H3
InChIKeyHOMDTHLAZPJLIY-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione?
The IUPAC name of 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione (CID 4916983) is 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione?
The canonical SMILES for 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione is Cc1ccsc1C1CC(=O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione?
The InChIKey is HOMDTHLAZPJLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-9-4-5-20-15(9)10-6-13(18)19-12-8-16(2,3)7-11(17)14(10)12/h4-5,10H,6-8H2,1-3H3.
What are the key properties of 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione?
7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione has a molecular weight of 290.38 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(3-methylthiophen-2-yl)-3,4,6,8-tetrahydrochromene-2,5-dione is sourced from PubChem (CID 4916983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).