1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene

C24H35F3OS — CID 170688963

IUPAC1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene
SMILESCC(C)OCCCSCCCCCCCCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H35F3OS/c1-21(2)28-18-12-20-29-19-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)24(25,26)27/h14-17,21H,3-9,11-12,18-20H2,1-2H3
InChIKeySRLQMAIOESNGNG-UHFFFAOYSA-N
MW428.60 g/mol
LogP7.73
Rot. Bonds14

About 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene

1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene (PubChem CID 170688963) has the molecular formula C24H35F3OS and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene
PubChem CID170688963
Molecular FormulaC24H35F3OS
Molecular Weight428.60 g/mol
Exact Mass428.24
IUPAC Name1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene
SMILESCC(C)OCCCSCCCCCCCCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H35F3OS/c1-21(2)28-18-12-20-29-19-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)24(25,26)27/h14-17,21H,3-9,11-12,18-20H2,1-2H3
InChIKeySRLQMAIOESNGNG-UHFFFAOYSA-N
XLogP7.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Dodecylphenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76316562
[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene
CID 10541190
2-[2-(3,4-Difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane
CID 18344122
1-Benzylsulfanyl-1,1-difluoronon-2-yn-4-ol
CID 146503385
1-(11-Propylsulfanylundec-1-ynyl)-4-(trifluoromethyl)benzene
CID 156096293
1-(12-Ethylsulfanyldodec-1-ynyl)-4-(trifluoromethyl)benzene
CID 156096384
3-Ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene
CID 158460241
3-[11-[4-(Trifluoromethyl)phenyl]undecylsulfanyl]propyl hypoiodite
CID 162744211
1,3,5-Trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene
CID 162744229
1-[13-(2-Ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene
CID 162744348
1-Fluoro-4-[12-(3-methoxypropylsulfanyl)dodecyl]benzene
CID 162744349
2-[12-[4-(Trifluoromethyl)phenyl]dodecylsulfanyl]ethanol
CID 162744380

Frequently Asked Questions

What is the IUPAC name of 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene (CID 170688963) is 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene is CC(C)OCCCSCCCCCCCCCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene?
The InChIKey is SRLQMAIOESNGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3OS/c1-21(2)28-18-12-20-29-19-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)24(25,26)27/h14-17,21H,3-9,11-12,18-20H2,1-2H3.
What are the key properties of 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene?
1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene has a molecular weight of 428.60 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(3-propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 170688963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).