1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one

C13H16ClFOS — CID 103039378

IUPAC1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
SMILESCC(C)(C)SCC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFOS/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7H,6,8H2,1-3H3
InChIKeyRWBYSPYEQFZXLP-UHFFFAOYSA-N
MW274.79 g/mol
LogP4.12
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one

1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one (PubChem CID 103039378) has the molecular formula C13H16ClFOS and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
PubChem CID103039378
Molecular FormulaC13H16ClFOS
Molecular Weight274.79 g/mol
Exact Mass274.06
IUPAC Name1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
SMILESCC(C)(C)SCC(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFOS/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7H,6,8H2,1-3H3
InChIKeyRWBYSPYEQFZXLP-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405276
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
CID 103039381
1-(3-chloro-4-fluorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 103039415
1-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 103039382
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-one
CID 103039428
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039318
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 103042817
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
1-(3-chloro-4-fluorophenyl)-3-ethylpentan-2-one
CID 103042772

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one?
The IUPAC name of 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one (CID 103039378) is 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one is CC(C)(C)SCC(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one?
The InChIKey is RWBYSPYEQFZXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFOS/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one?
1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one has a molecular weight of 274.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one is sourced from PubChem (CID 103039378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).