(4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane

C15H19IO3S — CID 101070411

IUPAC(4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane
SMILESCc1ccc(S(=O)/C=C/[C@@H]2OC(C)(C)O[C@@H]2CI)cc1
InChIInChI=1S/C15H19IO3S/c1-11-4-6-12(7-5-11)20(17)9-8-13-14(10-16)19-15(2,3)18-13/h4-9,13-14H,10H2,1-3H3/b9-8+/t13-,14+,20?/m0/s1
InChIKeyIFGQGXMOIGDIBA-PFCQAVANSA-N
MW406.29 g/mol
LogP3.57
Rot. Bonds4

About (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane

(4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane (PubChem CID 101070411) has the molecular formula C15H19IO3S and a molecular weight of 406.29 g/mol. Its IUPAC name is (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane
PubChem CID101070411
Molecular FormulaC15H19IO3S
Molecular Weight406.29 g/mol
Exact Mass406.01
IUPAC Name(4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane
SMILESCc1ccc(S(=O)/C=C/[C@@H]2OC(C)(C)O[C@@H]2CI)cc1
InChIInChI=1S/C15H19IO3S/c1-11-4-6-12(7-5-11)20(17)9-8-13-14(10-16)19-15(2,3)18-13/h4-9,13-14H,10H2,1-3H3/b9-8+/t13-,14+,20?/m0/s1
InChIKeyIFGQGXMOIGDIBA-PFCQAVANSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane (CID 101070411) is (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane is Cc1ccc(S(=O)/C=C/[C@@H]2OC(C)(C)O[C@@H]2CI)cc1.
What is the InChIKey of (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane?
The InChIKey is IFGQGXMOIGDIBA-PFCQAVANSA-N. The full InChI is InChI=1S/C15H19IO3S/c1-11-4-6-12(7-5-11)20(17)9-8-13-14(10-16)19-15(2,3)18-13/h4-9,13-14H,10H2,1-3H3/b9-8+/t13-,14+,20?/m0/s1.
What are the key properties of (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane?
(4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane has a molecular weight of 406.29 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(iodomethyl)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfinylethenyl]-1,3-dioxolane is sourced from PubChem (CID 101070411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).