[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C25H28O3S — CID 88791607

IUPAC[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(=S)C(OC(=O)C1(C=C(C)C)CC1(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H28O3S/c1-17(2)15-25(16-24(25,4)5)23(26)28-22(18(3)29)19-10-9-13-21(14-19)27-20-11-7-6-8-12-20/h6-15,22H,16H2,1-5H3
InChIKeyQJZWOSWYGDZTDT-UHFFFAOYSA-N
MW408.56 g/mol
LogP6.84
Rot. Bonds7

About [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 88791607) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID88791607
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(=S)C(OC(=O)C1(C=C(C)C)CC1(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H28O3S/c1-17(2)15-25(16-24(25,4)5)23(26)28-22(18(3)29)19-10-9-13-21(14-19)27-20-11-7-6-8-12-20/h6-15,22H,16H2,1-5H3
InChIKeyQJZWOSWYGDZTDT-UHFFFAOYSA-N
XLogP6.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141003644
[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57255467
cis-[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 57144086
(Z)-3-[3-[2-amino-2-oxo-1-(3-phenoxyphenyl)ethoxy]carbonyl-2,2-dimethylcyclopropyl]prop-2-enoic acid
CID 165363150
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
cis-[(1R)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;cis-[(1S)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169435500
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169436797
[2-amino-1-(3-phenoxyphenyl)-2-sulfanylideneethyl] 2,2-dimethyl-3-[(2E)-2-prop-2-ynoxyiminopropyl]cyclopropane-1-carboxylate
CID 88775984
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576
1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88797539

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 88791607) is [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(=S)C(OC(=O)C1(C=C(C)C)CC1(C)C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is QJZWOSWYGDZTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c1-17(2)15-25(16-24(25,4)5)23(26)28-22(18(3)29)19-10-9-13-21(14-19)27-20-11-7-6-8-12-20/h6-15,22H,16H2,1-5H3.
What are the key properties of [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 408.56 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 88791607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).