4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde

C11H18OS — CID 134128375

IUPAC4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde
SMILESCSCC(C)C1CC=C(C=O)CC1
InChIInChI=1S/C11H18OS/c1-9(8-13-2)11-5-3-10(7-12)4-6-11/h3,7,9,11H,4-6,8H2,1-2H3
InChIKeyQAUXOTVROLLBMJ-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.91
Rot. Bonds4

About 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde

4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde (PubChem CID 134128375) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde
PubChem CID134128375
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde
SMILESCSCC(C)C1CC=C(C=O)CC1
InChIInChI=1S/C11H18OS/c1-9(8-13-2)11-5-3-10(7-12)4-6-11/h3,7,9,11H,4-6,8H2,1-2H3
InChIKeyQAUXOTVROLLBMJ-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde?
The IUPAC name of 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde (CID 134128375) is 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde?
The canonical SMILES for 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde is CSCC(C)C1CC=C(C=O)CC1.
What is the InChIKey of 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde?
The InChIKey is QAUXOTVROLLBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-9(8-13-2)11-5-3-10(7-12)4-6-11/h3,7,9,11H,4-6,8H2,1-2H3.
What are the key properties of 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde?
4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde has a molecular weight of 198.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfanylpropan-2-yl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 134128375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).