(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane

C16H22O3S — CID 100924241

IUPAC(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O3S/c1-5-6-14-15(19-16(3,4)18-14)11-20(17)13-9-7-12(2)8-10-13/h5,7-10,14-15H,1,6,11H2,2-4H3/t14-,15+,20?/m0/s1
InChIKeyVCAPONPMCKYHAC-VKWYCSODSA-N
MW294.42 g/mol
LogP3.20
Rot. Bonds5

About (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane

(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane (PubChem CID 100924241) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane
PubChem CID100924241
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O3S/c1-5-6-14-15(19-16(3,4)18-14)11-20(17)13-9-7-12(2)8-10-13/h5,7-10,14-15H,1,6,11H2,2-4H3/t14-,15+,20?/m0/s1
InChIKeyVCAPONPMCKYHAC-VKWYCSODSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane (CID 100924241) is (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane is C=CC[C@@H]1OC(C)(C)O[C@@H]1CS(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane?
The InChIKey is VCAPONPMCKYHAC-VKWYCSODSA-N. The full InChI is InChI=1S/C16H22O3S/c1-5-6-14-15(19-16(3,4)18-14)11-20(17)13-9-7-12(2)8-10-13/h5,7-10,14-15H,1,6,11H2,2-4H3/t14-,15+,20?/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane?
(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane has a molecular weight of 294.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane is sourced from PubChem (CID 100924241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).