3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one

C16H22O3S — CID 114964179

IUPAC3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
SMILESCC(C)(C(=O)CC1CCCc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C16H22O3S/c1-16(2,20(3,18)19)15(17)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-5,7,10,13H,6,8-9,11H2,1-3H3
InChIKeyMHVONSQVYONZBC-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.89
Rot. Bonds4

About 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one

3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one (PubChem CID 114964179) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
PubChem CID114964179
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
SMILESCC(C)(C(=O)CC1CCCc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C16H22O3S/c1-16(2,20(3,18)19)15(17)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-5,7,10,13H,6,8-9,11H2,1-3H3
InChIKeyMHVONSQVYONZBC-UHFFFAOYSA-N
XLogP2.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 79197981
1-(ethylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 116562462
1-methylsulfanyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 63772473
3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
CID 119257803
7-amino-5,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)heptan-2-one
CID 116574746
3-methyl-4-(methylamino)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 116586776
1-(cyclopentylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 116558983
methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetate
CID 63771406
N-propan-2-yl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetamide
CID 63773485
1-(butan-2-ylamino)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 116556095
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
3-ethoxy-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 64540894

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one?
The IUPAC name of 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one (CID 114964179) is 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one is CC(C)(C(=O)CC1CCCc2ccccc21)S(C)(=O)=O.
What is the InChIKey of 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one?
The InChIKey is MHVONSQVYONZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-16(2,20(3,18)19)15(17)11-13-9-6-8-12-7-4-5-10-14(12)13/h4-5,7,10,13H,6,8-9,11H2,1-3H3.
What are the key properties of 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one?
3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one has a molecular weight of 294.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfonyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one is sourced from PubChem (CID 114964179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).