5-(4-tert-butylphenyl)sulfanylpentan-2-one

C15H22OS — CID 43425963

IUPAC5-(4-tert-butylphenyl)sulfanylpentan-2-one
SMILESCC(=O)CCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22OS/c1-12(16)6-5-11-17-14-9-7-13(8-10-14)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyMIUWOIWWXHFXNM-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.45
Rot. Bonds5

About 5-(4-tert-butylphenyl)sulfanylpentan-2-one

5-(4-tert-butylphenyl)sulfanylpentan-2-one (PubChem CID 43425963) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)sulfanylpentan-2-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)sulfanylpentan-2-one
PubChem CID43425963
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name5-(4-tert-butylphenyl)sulfanylpentan-2-one
SMILESCC(=O)CCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22OS/c1-12(16)6-5-11-17-14-9-7-13(8-10-14)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyMIUWOIWWXHFXNM-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.45
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-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
6-(4-propan-2-ylphenyl)sulfanylhexan-2-one
CID 43794030
5-(3,4-difluorophenyl)sulfanylpentan-2-one
CID 43425972
3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
CID 116692222
4-(4-tert-butylphenyl)sulfanylbutyl-trimethylstannane
CID 12901380
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
2-(4-acetamidophenyl)sulfanyl-N-(4-tert-butylphenyl)acetamide
CID 40604506
3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol
CID 106811630

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)sulfanylpentan-2-one?
The IUPAC name of 5-(4-tert-butylphenyl)sulfanylpentan-2-one (CID 43425963) is 5-(4-tert-butylphenyl)sulfanylpentan-2-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)sulfanylpentan-2-one?
The canonical SMILES for 5-(4-tert-butylphenyl)sulfanylpentan-2-one is CC(=O)CCCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)sulfanylpentan-2-one?
The InChIKey is MIUWOIWWXHFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-12(16)6-5-11-17-14-9-7-13(8-10-14)15(2,3)4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)sulfanylpentan-2-one?
5-(4-tert-butylphenyl)sulfanylpentan-2-one has a molecular weight of 250.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)sulfanylpentan-2-one is sourced from PubChem (CID 43425963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).