(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane

C15H20BrClO3S — CID 143933594

IUPAC(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane
SMILESC/C=S(\C)OC[C@@H]1CO[C@@](CBr)(c2ccc(Cl)cc2C)O1
InChIInChI=1S/C15H20BrClO3S/c1-4-21(3)19-9-13-8-18-15(10-16,20-13)14-6-5-12(17)7-11(14)2/h4-7,13H,8-10H2,1-3H3/t13-,15+,21?/m0/s1
InChIKeySCSNWOBJDFXUHL-YTTLREONSA-N
MW395.75 g/mol
LogP4.26
Rot. Bonds5

About (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane

(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane (PubChem CID 143933594) has the molecular formula C15H20BrClO3S and a molecular weight of 395.75 g/mol. Its IUPAC name is (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane.

Molecular Properties

Compound Name(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane
PubChem CID143933594
Molecular FormulaC15H20BrClO3S
Molecular Weight395.75 g/mol
Exact Mass394.00
IUPAC Name(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane
SMILESC/C=S(\C)OC[C@@H]1CO[C@@](CBr)(c2ccc(Cl)cc2C)O1
InChIInChI=1S/C15H20BrClO3S/c1-4-21(3)19-9-13-8-18-15(10-16,20-13)14-6-5-12(17)7-11(14)2/h4-7,13H,8-10H2,1-3H3/t13-,15+,21?/m0/s1
InChIKeySCSNWOBJDFXUHL-YTTLREONSA-N
XLogP4.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.75
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate
CID 142667392
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
1-[4-[[(2S)-2-(4-chloro-2-methylphenyl)-2-ethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
CID 143164360
1-[4-[[2-(4-chloro-2-methylphenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
CID 23460920
(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
CID 11279723
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane
CID 19737408
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
CID 58526666
2-(bromomethyl)-2-(4-chlorophenyl)-4-methyl-1,3-dioxolane
CID 154098412

Frequently Asked Questions

What is the IUPAC name of (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane?
The IUPAC name of (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane (CID 143933594) is (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane.
What is the SMILES notation for (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane?
The canonical SMILES for (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane is C/C=S(\C)OC[C@@H]1CO[C@@](CBr)(c2ccc(Cl)cc2C)O1.
What is the InChIKey of (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane?
The InChIKey is SCSNWOBJDFXUHL-YTTLREONSA-N. The full InChI is InChI=1S/C15H20BrClO3S/c1-4-21(3)19-9-13-8-18-15(10-16,20-13)14-6-5-12(17)7-11(14)2/h4-7,13H,8-10H2,1-3H3/t13-,15+,21?/m0/s1.
What are the key properties of (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane?
(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane has a molecular weight of 395.75 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane is sourced from PubChem (CID 143933594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).