7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione

C13H16O2S — CID 70866466

IUPAC7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione
SMILESCCCc1cc(=S)oc2c1=C(C)CC(O)C=2
InChIInChI=1S/C13H16O2S/c1-3-4-9-6-12(16)15-11-7-10(14)5-8(2)13(9)11/h6-7,10,14H,3-5H2,1-2H3
InChIKeyAKZVFLGRTIYTGA-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.68
Rot. Bonds2

About 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione

7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione (PubChem CID 70866466) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione.

Molecular Properties

Compound Name7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione
PubChem CID70866466
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione
SMILESCCCc1cc(=S)oc2c1=C(C)CC(O)C=2
InChIInChI=1S/C13H16O2S/c1-3-4-9-6-12(16)15-11-7-10(14)5-8(2)13(9)11/h6-7,10,14H,3-5H2,1-2H3
InChIKeyAKZVFLGRTIYTGA-UHFFFAOYSA-N
XLogP1.68
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione?
The IUPAC name of 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione (CID 70866466) is 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione.
What is the SMILES notation for 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione?
The canonical SMILES for 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione is CCCc1cc(=S)oc2c1=C(C)CC(O)C=2.
What is the InChIKey of 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione?
The InChIKey is AKZVFLGRTIYTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-4-9-6-12(16)15-11-7-10(14)5-8(2)13(9)11/h6-7,10,14H,3-5H2,1-2H3.
What are the key properties of 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione?
7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione has a molecular weight of 236.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methyl-4-propyl-6,7-dihydrochromene-2-thione is sourced from PubChem (CID 70866466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).