4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one

C10H20O3S — CID 167554026

IUPAC4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one
SMILESCC(C)S(=O)(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C10H20O3S/c1-8(2)14(12,13)7-6-9(11)10(3,4)5/h8H,6-7H2,1-5H3
InChIKeySSKFWWHXTHHYHQ-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.81
Rot. Bonds4

About 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one

4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one (PubChem CID 167554026) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one
PubChem CID167554026
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one
SMILESCC(C)S(=O)(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C10H20O3S/c1-8(2)14(12,13)7-6-9(11)10(3,4)5/h8H,6-7H2,1-5H3
InChIKeySSKFWWHXTHHYHQ-UHFFFAOYSA-N
XLogP1.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-methyl-1-propan-2-ylsulfonylheptan-3-one
CID 106736228
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
1-amino-5-propan-2-ylsulfonylpentan-3-one
CID 106736141
4-(methylamino)-1-propan-2-ylsulfonylpentan-3-one
CID 106736339
2,2-dimethyl-6-methylsulfonylhexan-3-one
CID 61057918
N-tert-butyl-3-(2-propan-2-ylsulfonylethylamino)propanamide
CID 106724338
2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one
CID 176795428
1-[butan-2-yl(methyl)amino]-4,4-dimethylpentan-3-one
CID 62625289
1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one
CID 58435949
6-hydroxy-2,2-dimethyloctan-3-one
CID 79428610
(Z)-N,4-dimethyl-6-propan-2-ylsulfonylhex-3-en-1-amine
CID 106735097
3-methyl-3-(2-propan-2-ylsulfonylethylamino)butanamide
CID 104580439

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one?
The IUPAC name of 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one (CID 167554026) is 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one is CC(C)S(=O)(=O)CCC(=O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one?
The InChIKey is SSKFWWHXTHHYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-8(2)14(12,13)7-6-9(11)10(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one?
4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one has a molecular weight of 220.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one is sourced from PubChem (CID 167554026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).