1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde

C15H27NO3S2 — CID 66377530

IUPAC1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
SMILESCCS(=O)(=O)C1CSCCN1CC1(C=O)CCCC(C)C1
InChIInChI=1S/C15H27NO3S2/c1-3-21(18,19)14-10-20-8-7-16(14)11-15(12-17)6-4-5-13(2)9-15/h12-14H,3-11H2,1-2H3
InChIKeyYOXWAPBJUGSWGN-UHFFFAOYSA-N
MW333.52 g/mol
LogP2.19
Rot. Bonds5

About 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde

1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde (PubChem CID 66377530) has the molecular formula C15H27NO3S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
PubChem CID66377530
Molecular FormulaC15H27NO3S2
Molecular Weight333.52 g/mol
Exact Mass333.14
IUPAC Name1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
SMILESCCS(=O)(=O)C1CSCCN1CC1(C=O)CCCC(C)C1
InChIInChI=1S/C15H27NO3S2/c1-3-21(18,19)14-10-20-8-7-16(14)11-15(12-17)6-4-5-13(2)9-15/h12-14H,3-11H2,1-2H3
InChIKeyYOXWAPBJUGSWGN-UHFFFAOYSA-N
XLogP2.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde (CID 66377530) is 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde is CCS(=O)(=O)C1CSCCN1CC1(C=O)CCCC(C)C1.
What is the InChIKey of 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde?
The InChIKey is YOXWAPBJUGSWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S2/c1-3-21(18,19)14-10-20-8-7-16(14)11-15(12-17)6-4-5-13(2)9-15/h12-14H,3-11H2,1-2H3.
What are the key properties of 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde?
1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde has a molecular weight of 333.52 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 66377530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).