1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one

C14H19BrOS — CID 43218955

IUPAC1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
SMILESCC(C)(C)SCCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrOS/c1-14(2,3)17-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyXNDHKTGDYFLUHN-UHFFFAOYSA-N
MW315.28 g/mol
LogP4.94
Rot. Bonds5

About 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one

1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one (PubChem CID 43218955) has the molecular formula C14H19BrOS and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
PubChem CID43218955
Molecular FormulaC14H19BrOS
Molecular Weight315.28 g/mol
Exact Mass314.03
IUPAC Name1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
SMILESCC(C)(C)SCCCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrOS/c1-14(2,3)17-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyXNDHKTGDYFLUHN-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
CID 79389968
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
1-(4-bromophenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutan-1-one
CID 66104959
1-(4-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutan-1-one
CID 43218855
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918
1-(4-bromophenyl)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 63739077
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
CID 158169375
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
CID 63567345
1-(4-bromophenyl)-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 60626117

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one (CID 43218955) is 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one is CC(C)(C)SCCCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one?
The InChIKey is XNDHKTGDYFLUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrOS/c1-14(2,3)17-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one?
1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one has a molecular weight of 315.28 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one is sourced from PubChem (CID 43218955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).