(2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone

C17H18O2S — CID 102830738

IUPAC(2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone
SMILESCc1sccc1C(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C17H18O2S/c1-13-15(7-12-20-13)16(18)17(8-10-19-11-9-17)14-5-3-2-4-6-14/h2-7,12H,8-11H2,1H3
InChIKeyIHQGGXNIXDRMHV-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.99
Rot. Bonds3

About (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone

(2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone (PubChem CID 102830738) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name(2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone
PubChem CID102830738
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name(2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone
SMILESCc1sccc1C(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C17H18O2S/c1-13-15(7-12-20-13)16(18)17(8-10-19-11-9-17)14-5-3-2-4-6-14/h2-7,12H,8-11H2,1H3
InChIKeyIHQGGXNIXDRMHV-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone?
The IUPAC name of (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone (CID 102830738) is (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone is Cc1sccc1C(=O)C1(c2ccccc2)CCOCC1.
What is the InChIKey of (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone?
The InChIKey is IHQGGXNIXDRMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-13-15(7-12-20-13)16(18)17(8-10-19-11-9-17)14-5-3-2-4-6-14/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone?
(2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylthiophen-3-yl)-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 102830738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).