1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene

C17H21F3OS — CID 142868570

IUPAC1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene
SMILESC/C(=C/C=C\COC(F)(F)F)CC(C)Sc1ccc(C)cc1
InChIInChI=1S/C17H21F3OS/c1-13-7-9-16(10-8-13)22-15(3)12-14(2)6-4-5-11-21-17(18,19)20/h4-10,15H,11-12H2,1-3H3/b5-4-,14-6-
InChIKeyUPBJZYFRMILXBA-UUEBSLNCSA-N
MW330.42 g/mol
LogP5.90
Rot. Bonds7

About 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene

1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene (PubChem CID 142868570) has the molecular formula C17H21F3OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene
PubChem CID142868570
Molecular FormulaC17H21F3OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene
SMILESC/C(=C/C=C\COC(F)(F)F)CC(C)Sc1ccc(C)cc1
InChIInChI=1S/C17H21F3OS/c1-13-7-9-16(10-8-13)22-15(3)12-14(2)6-4-5-11-21-17(18,19)20/h4-10,15H,11-12H2,1-3H3/b5-4-,14-6-
InChIKeyUPBJZYFRMILXBA-UUEBSLNCSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
Benzene, 1-methyl-4-[(2,2,2-trifluoroethyl)thio]-
CID 10703466
1-Propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
CID 21805888
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
(4-(Difluoromethyl)phenyl)(ethyl)sulfane
CID 124201568
2-[4-(Trifluoromethyl)phenyl]sulfinyloxetane
CID 135043561
Trimethyl(2-(((4-(trifluoromethyl)phenyl)thio)methoxy)ethyl)silane
CID 171362123
1-Methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene
CID 13249890
1-[2-(3-Ethylpent-2-enoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842669
1-[3-Ethyl-2-(3-methylbut-2-enoxy)pent-2-enyl]sulfonyl-4-methylbenzene
CID 13842676
1-Methyl-4-(1,1,1-trifluoropent-4-en-2-ylsulfanyl)benzene
CID 10658074
ethyl (E)-4,4,4-trifluoro-2-(4-methylphenyl)sulfanylbut-2-enoate
CID 101453692

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene (CID 142868570) is 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene is C/C(=C/C=C\COC(F)(F)F)CC(C)Sc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene?
The InChIKey is UPBJZYFRMILXBA-UUEBSLNCSA-N. The full InChI is InChI=1S/C17H21F3OS/c1-13-7-9-16(10-8-13)22-15(3)12-14(2)6-4-5-11-21-17(18,19)20/h4-10,15H,11-12H2,1-3H3/b5-4-,14-6-.
What are the key properties of 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene?
1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene has a molecular weight of 330.42 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4Z,6Z)-4-methyl-8-(trifluoromethoxy)octa-4,6-dien-2-yl]sulfanylbenzene is sourced from PubChem (CID 142868570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).