S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine

C12H15Cl2NO3S — CID 129085034

IUPACS-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine
SMILESCC1(C)OC(COSN)C(c2c(Cl)cccc2Cl)O1
InChIInChI=1S/C12H15Cl2NO3S/c1-12(2)17-9(6-16-19-15)11(18-12)10-7(13)4-3-5-8(10)14/h3-5,9,11H,6,15H2,1-2H3
InChIKeyLLEZPESODJILLS-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.72
Rot. Bonds4

About S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine

S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine (PubChem CID 129085034) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine.

Molecular Properties

Compound NameS-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine
PubChem CID129085034
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC NameS-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine
SMILESCC1(C)OC(COSN)C(c2c(Cl)cccc2Cl)O1
InChIInChI=1S/C12H15Cl2NO3S/c1-12(2)17-9(6-16-19-15)11(18-12)10-7(13)4-3-5-8(10)14/h3-5,9,11H,6,15H2,1-2H3
InChIKeyLLEZPESODJILLS-UHFFFAOYSA-N
XLogP3.72
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dichlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 144861861
[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 91810302
(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane
CID 129085548
[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90027017
2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline
CID 163899363
[5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 123972056
(4S,5S)-4-[(2-chlorophenyl)methyl]-5-methoxy-2,2-dimethyl-1,3-dioxolane
CID 141385220
(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 118141605
[5-(2-chloropyrimidin-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 122638348
4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 135359351
2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate
CID 118379186
(2S,3R,4S,5R,6S)-6-(2,6-dichlorophenyl)-2,3,5-trimethyloxane-2,4-diol
CID 139258977

Frequently Asked Questions

What is the IUPAC name of S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine?
The IUPAC name of S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine (CID 129085034) is S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine.
What is the SMILES notation for S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine?
The canonical SMILES for S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine is CC1(C)OC(COSN)C(c2c(Cl)cccc2Cl)O1.
What is the InChIKey of S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine?
The InChIKey is LLEZPESODJILLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c1-12(2)17-9(6-16-19-15)11(18-12)10-7(13)4-3-5-8(10)14/h3-5,9,11H,6,15H2,1-2H3.
What are the key properties of S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine?
S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine has a molecular weight of 324.23 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(2,6-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thiohydroxylamine is sourced from PubChem (CID 129085034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).