2-propan-2-ylbenzo[g]thiochromene 1-oxide

C16H15OS- — CID 141455578

IUPAC2-propan-2-ylbenzo[g]thiochromene 1-oxide
SMILESCC(C)C1=[S-](=O)c2cc3ccccc3cc2C=C1
InChIInChI=1S/C16H15OS/c1-11(2)15-8-7-14-9-12-5-3-4-6-13(12)10-16(14)18(15)17/h3-11H,1-2H3/q-1
InChIKeyLJIYCXSBRGMTPH-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.02
Rot. Bonds1

About 2-propan-2-ylbenzo[g]thiochromene 1-oxide

2-propan-2-ylbenzo[g]thiochromene 1-oxide (PubChem CID 141455578) has the molecular formula C16H15OS- and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-propan-2-ylbenzo[g]thiochromene 1-oxide.

Molecular Properties

Compound Name2-propan-2-ylbenzo[g]thiochromene 1-oxide
PubChem CID141455578
Molecular FormulaC16H15OS-
Molecular Weight255.36 g/mol
Exact Mass255.08
IUPAC Name2-propan-2-ylbenzo[g]thiochromene 1-oxide
SMILESCC(C)C1=[S-](=O)c2cc3ccccc3cc2C=C1
InChIInChI=1S/C16H15OS/c1-11(2)15-8-7-14-9-12-5-3-4-6-13(12)10-16(14)18(15)17/h3-11H,1-2H3/q-1
InChIKeyLJIYCXSBRGMTPH-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
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benzene;ethane;bis(2-methylpropane);naphthalene
CID 159562136
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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylbenzo[g]thiochromene 1-oxide?
The IUPAC name of 2-propan-2-ylbenzo[g]thiochromene 1-oxide (CID 141455578) is 2-propan-2-ylbenzo[g]thiochromene 1-oxide.
What is the SMILES notation for 2-propan-2-ylbenzo[g]thiochromene 1-oxide?
The canonical SMILES for 2-propan-2-ylbenzo[g]thiochromene 1-oxide is CC(C)C1=[S-](=O)c2cc3ccccc3cc2C=C1.
What is the InChIKey of 2-propan-2-ylbenzo[g]thiochromene 1-oxide?
The InChIKey is LJIYCXSBRGMTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15OS/c1-11(2)15-8-7-14-9-12-5-3-4-6-13(12)10-16(14)18(15)17/h3-11H,1-2H3/q-1.
What are the key properties of 2-propan-2-ylbenzo[g]thiochromene 1-oxide?
2-propan-2-ylbenzo[g]thiochromene 1-oxide has a molecular weight of 255.36 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylbenzo[g]thiochromene 1-oxide is sourced from PubChem (CID 141455578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).