[5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone

C18H26O2SSi — CID 12896576

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)OC1=CCC(C(=O)c2ccccc2)SC1
InChIInChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-15-11-12-16(21-13-15)17(19)14-9-7-6-8-10-14/h6-11,16H,12-13H2,1-5H3
InChIKeyMXAWOCMRJDKXME-UHFFFAOYSA-N
MW334.56 g/mol
LogP5.28
Rot. Bonds4

About [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone

[5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone (PubChem CID 12896576) has the molecular formula C18H26O2SSi and a molecular weight of 334.56 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone
PubChem CID12896576
Molecular FormulaC18H26O2SSi
Molecular Weight334.56 g/mol
Exact Mass334.14
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone
SMILESCC(C)(C)[Si](C)(C)OC1=CCC(C(=O)c2ccccc2)SC1
InChIInChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-15-11-12-16(21-13-15)17(19)14-9-7-6-8-10-14/h6-11,16H,12-13H2,1-5H3
InChIKeyMXAWOCMRJDKXME-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone (CID 12896576) is [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone is CC(C)(C)[Si](C)(C)OC1=CCC(C(=O)c2ccccc2)SC1.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone?
The InChIKey is MXAWOCMRJDKXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2SSi/c1-18(2,3)22(4,5)20-15-11-12-16(21-13-15)17(19)14-9-7-6-8-10-14/h6-11,16H,12-13H2,1-5H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone?
[5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone has a molecular weight of 334.56 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-3,6-dihydro-2H-thiopyran-2-yl]-phenylmethanone is sourced from PubChem (CID 12896576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).