4-methyl-3-phenyl-5-sulfanylisochromen-1-one

C16H12O2S — CID 174975341

IUPAC4-methyl-3-phenyl-5-sulfanylisochromen-1-one
SMILESCc1c(-c2ccccc2)oc(=O)c2cccc(S)c12
InChIInChI=1S/C16H12O2S/c1-10-14-12(8-5-9-13(14)19)16(17)18-15(10)11-6-3-2-4-7-11/h2-9,19H,1H3
InChIKeyZCMHYGXZKZDNSR-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.06
Rot. Bonds1

About 4-methyl-3-phenyl-5-sulfanylisochromen-1-one

4-methyl-3-phenyl-5-sulfanylisochromen-1-one (PubChem CID 174975341) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-methyl-3-phenyl-5-sulfanylisochromen-1-one.

Molecular Properties

Compound Name4-methyl-3-phenyl-5-sulfanylisochromen-1-one
PubChem CID174975341
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name4-methyl-3-phenyl-5-sulfanylisochromen-1-one
SMILESCc1c(-c2ccccc2)oc(=O)c2cccc(S)c12
InChIInChI=1S/C16H12O2S/c1-10-14-12(8-5-9-13(14)19)16(17)18-15(10)11-6-3-2-4-7-11/h2-9,19H,1H3
InChIKeyZCMHYGXZKZDNSR-UHFFFAOYSA-N
XLogP4.06
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-phenyl-4-propylisochromen-1-one
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4-phenyl-3-propan-2-ylisochromen-1-one
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3-methyl-8-(methylamino)-2-phenylchromen-4-one
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8-(chloromethyl)-3-methyl-2-phenylchromen-4-one
CID 19972408
methanesulfonic acid;3-methyl-2-phenylchromen-4-one
CID 172814371
5-methyl-2,6-diphenyl-1,3-oxazin-4-one
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2-ethyl-3,5-dimethyl-6-phenylpyran-4-one
CID 102311710
3,4,6-trimethyl-2-phenyl-1-benzofuran
CID 134310059
benzo[d][2]benzoxepine-5,7-dione;ethane
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-5-sulfanylisochromen-1-one?
The IUPAC name of 4-methyl-3-phenyl-5-sulfanylisochromen-1-one (CID 174975341) is 4-methyl-3-phenyl-5-sulfanylisochromen-1-one.
What is the SMILES notation for 4-methyl-3-phenyl-5-sulfanylisochromen-1-one?
The canonical SMILES for 4-methyl-3-phenyl-5-sulfanylisochromen-1-one is Cc1c(-c2ccccc2)oc(=O)c2cccc(S)c12.
What is the InChIKey of 4-methyl-3-phenyl-5-sulfanylisochromen-1-one?
The InChIKey is ZCMHYGXZKZDNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-10-14-12(8-5-9-13(14)19)16(17)18-15(10)11-6-3-2-4-7-11/h2-9,19H,1H3.
What are the key properties of 4-methyl-3-phenyl-5-sulfanylisochromen-1-one?
4-methyl-3-phenyl-5-sulfanylisochromen-1-one has a molecular weight of 268.34 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-5-sulfanylisochromen-1-one is sourced from PubChem (CID 174975341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).