3-(2-methylcyclohexen-1-yl)propanethial

C10H16S — CID 87599825

IUPAC3-(2-methylcyclohexen-1-yl)propanethial
SMILESCC1=C(CCC=S)CCCC1
InChIInChI=1S/C10H16S/c1-9-5-2-3-6-10(9)7-4-8-11/h8H,2-7H2,1H3
InChIKeyULFDLQUANKKLND-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.66
Rot. Bonds3

About 3-(2-methylcyclohexen-1-yl)propanethial

3-(2-methylcyclohexen-1-yl)propanethial (PubChem CID 87599825) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 3-(2-methylcyclohexen-1-yl)propanethial.

Molecular Properties

Compound Name3-(2-methylcyclohexen-1-yl)propanethial
PubChem CID87599825
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name3-(2-methylcyclohexen-1-yl)propanethial
SMILESCC1=C(CCC=S)CCCC1
InChIInChI=1S/C10H16S/c1-9-5-2-3-6-10(9)7-4-8-11/h8H,2-7H2,1H3
InChIKeyULFDLQUANKKLND-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylcyclohexen-1-yl)propanethial?
The IUPAC name of 3-(2-methylcyclohexen-1-yl)propanethial (CID 87599825) is 3-(2-methylcyclohexen-1-yl)propanethial.
What is the SMILES notation for 3-(2-methylcyclohexen-1-yl)propanethial?
The canonical SMILES for 3-(2-methylcyclohexen-1-yl)propanethial is CC1=C(CCC=S)CCCC1.
What is the InChIKey of 3-(2-methylcyclohexen-1-yl)propanethial?
The InChIKey is ULFDLQUANKKLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-9-5-2-3-6-10(9)7-4-8-11/h8H,2-7H2,1H3.
What are the key properties of 3-(2-methylcyclohexen-1-yl)propanethial?
3-(2-methylcyclohexen-1-yl)propanethial has a molecular weight of 168.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclohexen-1-yl)propanethial is sourced from PubChem (CID 87599825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).