3,3-dimethylbutanethial

C6H12S — CID 19937239

IUPAC3,3-dimethylbutanethial
SMILESCC(C)(C)CC=S
InChIInChI=1S/C6H12S/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
InChIKeyICGSYPSAPIVLLB-UHFFFAOYSA-N
MW116.23 g/mol
LogP2.42
Rot. Bonds1

About 3,3-dimethylbutanethial

3,3-dimethylbutanethial (PubChem CID 19937239) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 3,3-dimethylbutanethial.

Molecular Properties

Compound Name3,3-dimethylbutanethial
PubChem CID19937239
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name3,3-dimethylbutanethial
SMILESCC(C)(C)CC=S
InChIInChI=1S/C6H12S/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
InChIKeyICGSYPSAPIVLLB-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutanethial?
The IUPAC name of 3,3-dimethylbutanethial (CID 19937239) is 3,3-dimethylbutanethial.
What is the SMILES notation for 3,3-dimethylbutanethial?
The canonical SMILES for 3,3-dimethylbutanethial is CC(C)(C)CC=S.
What is the InChIKey of 3,3-dimethylbutanethial?
The InChIKey is ICGSYPSAPIVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-6(2,3)4-5-7/h5H,4H2,1-3H3.
What are the key properties of 3,3-dimethylbutanethial?
3,3-dimethylbutanethial has a molecular weight of 116.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutanethial is sourced from PubChem (CID 19937239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).