1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one

C14H20O2S — CID 65136628

IUPAC1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one
SMILESCCC(C)SCC(=O)Cc1ccccc1OC
InChIInChI=1S/C14H20O2S/c1-4-11(2)17-10-13(15)9-12-7-5-6-8-14(12)16-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyJUSXFFQOLCBWMK-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.34
Rot. Bonds7

About 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one

1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one (PubChem CID 65136628) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one
PubChem CID65136628
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one
SMILESCCC(C)SCC(=O)Cc1ccccc1OC
InChIInChI=1S/C14H20O2S/c1-4-11(2)17-10-13(15)9-12-7-5-6-8-14(12)16-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyJUSXFFQOLCBWMK-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-ylsulfanyl-3-(2,3-dichlorophenyl)propan-2-one
CID 107307896
1-(2-methoxyphenyl)undecan-2-one
CID 63409598
butan-2-yl 2-(2-methoxyphenyl)acetate
CID 177225373
N-[(2R)-butan-2-yl]-2-(2-methoxyphenyl)acetamide
CID 40537959
2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43412504
Te-butyl 2-(2-methoxyphenyl)ethanetelluroate
CID 11724410
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62196384
1-(3-bromophenyl)sulfanyl-3-(2-methoxyphenyl)propan-2-one
CID 66142964
2-(2-methoxyphenyl)ethanethioic S-acid
CID 122420844
7-amino-1-(2-methoxyphenyl)-5-methylheptan-2-one
CID 116581758
2-butan-2-ylsulfanyl-1-(2-propoxyphenyl)ethanone
CID 104659280
(2R)-N-ethyl-2-[[2-(2-methoxyphenyl)acetyl]amino]propanamide
CID 8751746

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one (CID 65136628) is 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one is CCC(C)SCC(=O)Cc1ccccc1OC.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one?
The InChIKey is JUSXFFQOLCBWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-11(2)17-10-13(15)9-12-7-5-6-8-14(12)16-3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one?
1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one has a molecular weight of 252.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(2-methoxyphenyl)propan-2-one is sourced from PubChem (CID 65136628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).