1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C21H21Cl2NO3S — CID 88797539

IUPAC1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1(C(=O)O)C(=C(Cl)Cl)C(NS)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H21Cl2NO3S/c1-20(2)12-21(20,19(25)26)16(18(22)23)17(24-28)13-7-6-10-15(11-13)27-14-8-4-3-5-9-14/h3-11,17,24,28H,12H2,1-2H3,(H,25,26)
InChIKeyIGNYXQYHXCFKEJ-UHFFFAOYSA-N
MW438.38 g/mol
LogP6.14
Rot. Bonds7

About 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88797539) has the molecular formula C21H21Cl2NO3S and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID88797539
Molecular FormulaC21H21Cl2NO3S
Molecular Weight438.38 g/mol
Exact Mass437.06
IUPAC Name1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1(C(=O)O)C(=C(Cl)Cl)C(NS)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H21Cl2NO3S/c1-20(2)12-21(20,19(25)26)16(18(22)23)17(24-28)13-7-6-10-15(11-13)27-14-8-4-3-5-9-14/h3-11,17,24,28H,12H2,1-2H3,(H,25,26)
InChIKeyIGNYXQYHXCFKEJ-UHFFFAOYSA-N
XLogP6.14
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenoxyphenyl)ethanol
CID 12882419
[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141003644
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18758404
N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
CID 74241723
3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid
CID 76974283
[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 88791607
(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol
CID 135050581
(1S,2R)-1-amino-1-(3-phenoxyphenyl)propan-2-ol
CID 171266953
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88797539) is 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)CC1(C(=O)O)C(=C(Cl)Cl)C(NS)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is IGNYXQYHXCFKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3S/c1-20(2)12-21(20,19(25)26)16(18(22)23)17(24-28)13-7-6-10-15(11-13)27-14-8-4-3-5-9-14/h3-11,17,24,28H,12H2,1-2H3,(H,25,26).
What are the key properties of 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 438.38 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dichloro-3-(3-phenoxyphenyl)-3-(sulfanylamino)prop-1-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88797539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).