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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Related Compounds

4-(4-propan-2-ylphenyl)sulfinylbutan-2-amine
CID 64659709
1-(3,3-diethoxypropylsulfonyl)-4-propan-2-ylbenzene
CID 64642505
5-(4-propan-2-ylphenyl)sulfinylpentanenitrile
CID 63791236
4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
1-bromo-4-(2,2-diethoxyethylsulfinyl)benzene
CID 64638491
5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
CID 61302550
1-methoxy-3-(4-propan-2-ylphenyl)sulfinylpropan-2-one
CID 107511642
2-methyl-5-[2-(4-propan-2-ylphenyl)sulfinylethyl]pyridine
CID 1240427
N-(2-cyanoethyl)-N-methyl-3-(4-propan-2-ylphenyl)sulfinylpropanamide
CID 64692307
3-(methylamino)-4-(4-propan-2-ylphenyl)sulfinylbutan-1-ol
CID 64900376
6-(4-chlorophenyl)sulfinylhexan-2-amine
CID 64659612
2-ethoxy-2-(4-propan-2-ylphenyl)ethanamine
CID 66071740

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).