1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one

C13H20OS2 — CID 65133930

IUPAC1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one
SMILESCCc1ccc(CC(=O)CSC(C)(C)C)s1
InChIInChI=1S/C13H20OS2/c1-5-11-6-7-12(16-11)8-10(14)9-15-13(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyPBKHCCDMNLAVMB-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.95
Rot. Bonds5

About 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one

1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one (PubChem CID 65133930) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one
PubChem CID65133930
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Name1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one
SMILESCCc1ccc(CC(=O)CSC(C)(C)C)s1
InChIInChI=1S/C13H20OS2/c1-5-11-6-7-12(16-11)8-10(14)9-15-13(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyPBKHCCDMNLAVMB-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-ethylthiophen-2-yl)-4,4-dimethylpentan-2-one
CID 63892354
1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
CID 114967772
1-(5-ethylthiophen-2-yl)-3-(4-methylphenyl)propan-2-one
CID 62622317
4-amino-1-(5-ethylthiophen-2-yl)pentan-2-one
CID 116556032
1-(5-ethylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 114967719
2,5-diethylthiophene
CID 521294
4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one
CID 116596414
1-(1-aminocyclopentyl)-3-(5-ethylthiophen-2-yl)propan-2-one
CID 116578854
2-(5-ethylthiophen-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 114967820
1-(5-ethylthiophen-2-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591664
1-(5-ethylthiophen-2-yl)-3-piperidin-4-ylpropan-2-one
CID 116560034
1-(5-ethylthiophen-2-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986260

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one (CID 65133930) is 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one is CCc1ccc(CC(=O)CSC(C)(C)C)s1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one?
The InChIKey is PBKHCCDMNLAVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-5-11-6-7-12(16-11)8-10(14)9-15-13(2,3)4/h6-7H,5,8-9H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one?
1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one has a molecular weight of 256.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(5-ethylthiophen-2-yl)propan-2-one is sourced from PubChem (CID 65133930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).