2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one

C20H34O4S2 — CID 163973483

IUPAC2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one
SMILESCCCC(C(=O)C(C)C)C(CCCS(=O)(=O)c1cccs1)OC(C)(C)C
InChIInChI=1S/C20H34O4S2/c1-7-10-16(19(21)15(2)3)17(24-20(4,5)6)11-9-14-26(22,23)18-12-8-13-25-18/h8,12-13,15-17H,7,9-11,14H2,1-6H3
InChIKeySSBIDGAAAHITLR-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.13
Rot. Bonds11

About 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one

2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one (PubChem CID 163973483) has the molecular formula C20H34O4S2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one.

Molecular Properties

Compound Name2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one
PubChem CID163973483
Molecular FormulaC20H34O4S2
Molecular Weight402.62 g/mol
Exact Mass402.19
IUPAC Name2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one
SMILESCCCC(C(=O)C(C)C)C(CCCS(=O)(=O)c1cccs1)OC(C)(C)C
InChIInChI=1S/C20H34O4S2/c1-7-10-16(19(21)15(2)3)17(24-20(4,5)6)11-9-14-26(22,23)18-12-8-13-25-18/h8,12-13,15-17H,7,9-11,14H2,1-6H3
InChIKeySSBIDGAAAHITLR-UHFFFAOYSA-N
XLogP5.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-thiophen-2-ylsulfonylpentan-2-amine
CID 64644611
tert-butyl 3-thiophen-2-ylsulfonylpropanoate
CID 116662446
2-butylsulfonylthionine
CID 174380591
tert-butyl (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 81003022
3-methoxy-1-thiophen-2-ylhexan-2-one
CID 116708019
2-[2-(bromomethyl)pentylsulfonyl]thiophene
CID 65014082
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
5-thiophen-2-ylsulfonylpentan-1-amine
CID 64697389
2-thiophen-2-ylsulfonylethyl 2-methylprop-2-enoate
CID 171762676
3-thiophen-2-ylsulfonylbutan-2-one
CID 64642163
tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate
CID 158181503
3,3-dimethyl-1-thiophen-2-ylsulfonylbutan-2-amine
CID 64646199

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one?
The IUPAC name of 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one (CID 163973483) is 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one.
What is the SMILES notation for 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one?
The canonical SMILES for 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one is CCCC(C(=O)C(C)C)C(CCCS(=O)(=O)c1cccs1)OC(C)(C)C.
What is the InChIKey of 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one?
The InChIKey is SSBIDGAAAHITLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S2/c1-7-10-16(19(21)15(2)3)17(24-20(4,5)6)11-9-14-26(22,23)18-12-8-13-25-18/h8,12-13,15-17H,7,9-11,14H2,1-6H3.
What are the key properties of 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one?
2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one has a molecular weight of 402.62 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-propyl-8-thiophen-2-ylsulfonyloctan-3-one is sourced from PubChem (CID 163973483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).