5-methoxy-2,2-dimethylthiochromene

C12H14OS — CID 5314746

IUPAC5-methoxy-2,2-dimethylthiochromene
SMILESCOc1cccc2c1C=CC(C)(C)S2
InChIInChI=1S/C12H14OS/c1-12(2)8-7-9-10(13-3)5-4-6-11(9)14-12/h4-8H,1-3H3
InChIKeyNVHLMHZXMJBSQL-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.59
Rot. Bonds1

About 5-methoxy-2,2-dimethylthiochromene

5-methoxy-2,2-dimethylthiochromene (PubChem CID 5314746) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-methoxy-2,2-dimethylthiochromene.

Molecular Properties

Compound Name5-methoxy-2,2-dimethylthiochromene
PubChem CID5314746
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name5-methoxy-2,2-dimethylthiochromene
SMILESCOc1cccc2c1C=CC(C)(C)S2
InChIInChI=1S/C12H14OS/c1-12(2)8-7-9-10(13-3)5-4-6-11(9)14-12/h4-8H,1-3H3
InChIKeyNVHLMHZXMJBSQL-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2-dimethylthiochromene?
The IUPAC name of 5-methoxy-2,2-dimethylthiochromene (CID 5314746) is 5-methoxy-2,2-dimethylthiochromene.
What is the SMILES notation for 5-methoxy-2,2-dimethylthiochromene?
The canonical SMILES for 5-methoxy-2,2-dimethylthiochromene is COc1cccc2c1C=CC(C)(C)S2.
What is the InChIKey of 5-methoxy-2,2-dimethylthiochromene?
The InChIKey is NVHLMHZXMJBSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-12(2)8-7-9-10(13-3)5-4-6-11(9)14-12/h4-8H,1-3H3.
What are the key properties of 5-methoxy-2,2-dimethylthiochromene?
5-methoxy-2,2-dimethylthiochromene has a molecular weight of 206.31 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2-dimethylthiochromene is sourced from PubChem (CID 5314746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).