1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one

C14H26O2S — CID 118080460

IUPAC1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCSCCC(=O)C(C)(C)C
InChIInChI=1S/C14H26O2S/c1-13(2,3)11(15)7-9-17-10-8-12(16)14(4,5)6/h7-10H2,1-6H3
InChIKeyIBWAEYBNSZVBGQ-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.73
Rot. Bonds6

About 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one

1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one (PubChem CID 118080460) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one
PubChem CID118080460
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCSCCC(=O)C(C)(C)C
InChIInChI=1S/C14H26O2S/c1-13(2,3)11(15)7-9-17-10-8-12(16)14(4,5)6/h7-10H2,1-6H3
InChIKeyIBWAEYBNSZVBGQ-UHFFFAOYSA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one (CID 118080460) is 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCSCCC(=O)C(C)(C)C.
What is the InChIKey of 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one?
The InChIKey is IBWAEYBNSZVBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-13(2,3)11(15)7-9-17-10-8-12(16)14(4,5)6/h7-10H2,1-6H3.
What are the key properties of 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one?
1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one has a molecular weight of 258.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-3-oxopentyl)sulfanyl-4,4-dimethylpentan-3-one is sourced from PubChem (CID 118080460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).