3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal

C11H17F3OS — CID 175786674

IUPAC3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal
SMILESO=CCC(CSC1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3OS/c12-11(13,14)9(6-7-15)8-16-10-4-2-1-3-5-10/h7,9-10H,1-6,8H2
InChIKeyMXTXXIDBGOMJLX-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.82
Rot. Bonds5

About 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal

3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal (PubChem CID 175786674) has the molecular formula C11H17F3OS and a molecular weight of 254.32 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal
PubChem CID175786674
Molecular FormulaC11H17F3OS
Molecular Weight254.32 g/mol
Exact Mass254.10
IUPAC Name3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal
SMILESO=CCC(CSC1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3OS/c12-11(13,14)9(6-7-15)8-16-10-4-2-1-3-5-10/h7,9-10H,1-6,8H2
InChIKeyMXTXXIDBGOMJLX-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371425
1-cyclohexylsulfanyl-N,3,3-trimethylbutan-2-amine
CID 64632835
1-cyclohexylsulfanyl-5,5,5-trifluoro-N-methylpentan-2-amine
CID 65140058
2,2,2-trifluoroethylsulfanylcyclopentane
CID 130682708
1-cyclohexylsulfanylpropane-2-thiol
CID 57273341
2-(cyclopentylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371449
2,2-dimethoxyethylsulfanylcyclohexane
CID 66221293
2-cyclohexylsulfanyl-1-cyclopropylethanol
CID 65139988
4-cyclohexyl-1-cyclohexylsulfanylbutan-2-ol
CID 57068108
(1-cyclohexyl-3-cyclopentylsulfanylpropan-2-yl)hydrazine
CID 105227439
1-amino-3-cyclohexylsulfanylpropan-2-ol
CID 60885564
3-cyclohexylsulfanyl-4,4,4-trifluorobutanoic acid
CID 63098437

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal (CID 175786674) is 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal is O=CCC(CSC1CCCCC1)C(F)(F)F.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal?
The InChIKey is MXTXXIDBGOMJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3OS/c12-11(13,14)9(6-7-15)8-16-10-4-2-1-3-5-10/h7,9-10H,1-6,8H2.
What are the key properties of 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal?
3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal has a molecular weight of 254.32 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-4,4,4-trifluorobutanal is sourced from PubChem (CID 175786674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).