1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene

C16H26O3S — CID 64641264

IUPAC1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene
SMILESCCOC(CCS(=O)c1ccc(C(C)C)cc1)OCC
InChIInChI=1S/C16H26O3S/c1-5-18-16(19-6-2)11-12-20(17)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyYBSMWKVDXCBVGK-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.71
Rot. Bonds9

About 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene

1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene (PubChem CID 64641264) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene
PubChem CID64641264
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene
SMILESCCOC(CCS(=O)c1ccc(C(C)C)cc1)OCC
InChIInChI=1S/C16H26O3S/c1-5-18-16(19-6-2)11-12-20(17)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyYBSMWKVDXCBVGK-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene (CID 64641264) is 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene is CCOC(CCS(=O)c1ccc(C(C)C)cc1)OCC.
What is the InChIKey of 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene?
The InChIKey is YBSMWKVDXCBVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-5-18-16(19-6-2)11-12-20(17)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3.
What are the key properties of 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene?
1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene has a molecular weight of 298.45 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 64641264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).