2,2-dimethylpent-3-enethial

C7H12S — CID 54417783

IUPAC2,2-dimethylpent-3-enethial
SMILESCC=CC(C)(C)C=S
InChIInChI=1S/C7H12S/c1-4-5-7(2,3)6-8/h4-6H,1-3H3
InChIKeyCJPHYGLPISICAB-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.59
Rot. Bonds2

About 2,2-dimethylpent-3-enethial

2,2-dimethylpent-3-enethial (PubChem CID 54417783) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 2,2-dimethylpent-3-enethial.

Molecular Properties

Compound Name2,2-dimethylpent-3-enethial
PubChem CID54417783
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name2,2-dimethylpent-3-enethial
SMILESCC=CC(C)(C)C=S
InChIInChI=1S/C7H12S/c1-4-5-7(2,3)6-8/h4-6H,1-3H3
InChIKeyCJPHYGLPISICAB-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4-dimethylpent-2-ene
CID 159305896
4,4-dimethylhepta-2,5-dienal
CID 141396668
2,2-dimethyloct-3-enethial
CID 154411834
pent-3-ene-2,2-diamine
CID 154022958
2,2-dimethylpropanethial;methanamine
CID 162731432
(Z)-N,N,2-trimethylpent-3-en-2-amine
CID 154549060
(E)-N,N,2-trimethylpent-3-en-2-amine
CID 177230336
(Z)-2,2-dimethylpent-3-enenitrile
CID 154451145
3,3-dimethylhex-4-en-2-ol
CID 85445269
(E)-3,3-dimethylhex-4-en-2-ol
CID 12835180
(E)-4,4,6,6-tetramethylhept-2-ene
CID 20870209
(E)-2,2-dimethylpent-3-enoic acid
CID 5367768

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpent-3-enethial?
The IUPAC name of 2,2-dimethylpent-3-enethial (CID 54417783) is 2,2-dimethylpent-3-enethial.
What is the SMILES notation for 2,2-dimethylpent-3-enethial?
The canonical SMILES for 2,2-dimethylpent-3-enethial is CC=CC(C)(C)C=S.
What is the InChIKey of 2,2-dimethylpent-3-enethial?
The InChIKey is CJPHYGLPISICAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-5-7(2,3)6-8/h4-6H,1-3H3.
What are the key properties of 2,2-dimethylpent-3-enethial?
2,2-dimethylpent-3-enethial has a molecular weight of 128.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpent-3-enethial is sourced from PubChem (CID 54417783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).