7-tert-butylsulfanyl-4,4-dimethylheptan-3-one

C13H26OS — CID 88908641

IUPAC7-tert-butylsulfanyl-4,4-dimethylheptan-3-one
SMILESCCC(=O)C(C)(C)CCCSC(C)(C)C
InChIInChI=1S/C13H26OS/c1-7-11(14)13(5,6)9-8-10-15-12(2,3)4/h7-10H2,1-6H3
InChIKeyAWXYHAAUFNYUAU-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.30
Rot. Bonds6

About 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one

7-tert-butylsulfanyl-4,4-dimethylheptan-3-one (PubChem CID 88908641) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one.

Molecular Properties

Compound Name7-tert-butylsulfanyl-4,4-dimethylheptan-3-one
PubChem CID88908641
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name7-tert-butylsulfanyl-4,4-dimethylheptan-3-one
SMILESCCC(=O)C(C)(C)CCCSC(C)(C)C
InChIInChI=1S/C13H26OS/c1-7-11(14)13(5,6)9-8-10-15-12(2,3)4/h7-10H2,1-6H3
InChIKeyAWXYHAAUFNYUAU-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one?
The IUPAC name of 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one (CID 88908641) is 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one.
What is the SMILES notation for 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one?
The canonical SMILES for 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one is CCC(=O)C(C)(C)CCCSC(C)(C)C.
What is the InChIKey of 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one?
The InChIKey is AWXYHAAUFNYUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-7-11(14)13(5,6)9-8-10-15-12(2,3)4/h7-10H2,1-6H3.
What are the key properties of 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one?
7-tert-butylsulfanyl-4,4-dimethylheptan-3-one has a molecular weight of 230.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfanyl-4,4-dimethylheptan-3-one is sourced from PubChem (CID 88908641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).