4-butyl-3,3-dimethylthiophen-2-one;cyclohexane

C16H28OS — CID 174422542

IUPAC4-butyl-3,3-dimethylthiophen-2-one;cyclohexane
SMILESC1CCCCC1.CCCCC1=CSC(=O)C1(C)C
InChIInChI=1S/C10H16OS.C6H12/c1-4-5-6-8-7-12-9(11)10(8,2)3;1-2-4-6-5-3-1/h7H,4-6H2,1-3H3;1-6H2
InChIKeyUKUDIZXIPRGGPD-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.70
Rot. Bonds3

About 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane

4-butyl-3,3-dimethylthiophen-2-one;cyclohexane (PubChem CID 174422542) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane.

Molecular Properties

Compound Name4-butyl-3,3-dimethylthiophen-2-one;cyclohexane
PubChem CID174422542
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name4-butyl-3,3-dimethylthiophen-2-one;cyclohexane
SMILESC1CCCCC1.CCCCC1=CSC(=O)C1(C)C
InChIInChI=1S/C10H16OS.C6H12/c1-4-5-6-8-7-12-9(11)10(8,2)3;1-2-4-6-5-3-1/h7H,4-6H2,1-3H3;1-6H2
InChIKeyUKUDIZXIPRGGPD-UHFFFAOYSA-N
XLogP5.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane?
The IUPAC name of 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane (CID 174422542) is 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane.
What is the SMILES notation for 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane?
The canonical SMILES for 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane is C1CCCCC1.CCCCC1=CSC(=O)C1(C)C.
What is the InChIKey of 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane?
The InChIKey is UKUDIZXIPRGGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS.C6H12/c1-4-5-6-8-7-12-9(11)10(8,2)3;1-2-4-6-5-3-1/h7H,4-6H2,1-3H3;1-6H2.
What are the key properties of 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane?
4-butyl-3,3-dimethylthiophen-2-one;cyclohexane has a molecular weight of 268.47 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,3-dimethylthiophen-2-one;cyclohexane is sourced from PubChem (CID 174422542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).