1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one

C14H20O2S — CID 146005409

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H20O2S/c1-14(2,3)16-12-7-5-11(6-8-12)13(15)9-10-17-4/h5-8H,9-10H2,1-4H3
InChIKeyHTXGMGDFYQVPOT-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one

1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one (PubChem CID 146005409) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one
PubChem CID146005409
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)c1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C14H20O2S/c1-14(2,3)16-12-7-5-11(6-8-12)13(15)9-10-17-4/h5-8H,9-10H2,1-4H3
InChIKeyHTXGMGDFYQVPOT-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
CID 146005406
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone
CID 139737068
1-[4-(diethylamino)phenyl]-3-methylsulfanylpropan-1-one
CID 146006018
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857
2-[1-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-oxoethyl]cyclopentyl]acetic acid
CID 146004249
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
(3,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005344
3-methylsulfanyl-1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 146007939
2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 146005397
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
CID 59531182

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one (CID 146005409) is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one is CSCCC(=O)c1ccc(OC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one?
The InChIKey is HTXGMGDFYQVPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-14(2,3)16-12-7-5-11(6-8-12)13(15)9-10-17-4/h5-8H,9-10H2,1-4H3.
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one?
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one has a molecular weight of 252.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 146005409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).