(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane

C14H20O3S — CID 100924238

IUPAC(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
SMILESCc1ccc(S(=O)C[C@H]2OC(C)(C)O[C@@H]2C)cc1
InChIInChI=1S/C14H20O3S/c1-10-5-7-12(8-6-10)18(15)9-13-11(2)16-14(3,4)17-13/h5-8,11,13H,9H2,1-4H3/t11-,13-,18?/m1/s1
InChIKeyZXXDXSGESFPGDJ-KVNHKVBHSA-N
MW268.38 g/mol
LogP2.64
Rot. Bonds3

About (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane

(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane (PubChem CID 100924238) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
PubChem CID100924238
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
SMILESCc1ccc(S(=O)C[C@H]2OC(C)(C)O[C@@H]2C)cc1
InChIInChI=1S/C14H20O3S/c1-10-5-7-12(8-6-10)18(15)9-13-11(2)16-14(3,4)17-13/h5-8,11,13H,9H2,1-4H3/t11-,13-,18?/m1/s1
InChIKeyZXXDXSGESFPGDJ-KVNHKVBHSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane?
The IUPAC name of (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane (CID 100924238) is (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane?
The canonical SMILES for (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane is Cc1ccc(S(=O)C[C@H]2OC(C)(C)O[C@@H]2C)cc1.
What is the InChIKey of (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane?
The InChIKey is ZXXDXSGESFPGDJ-KVNHKVBHSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10-5-7-12(8-6-10)18(15)9-13-11(2)16-14(3,4)17-13/h5-8,11,13H,9H2,1-4H3/t11-,13-,18?/m1/s1.
What are the key properties of (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane?
(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane has a molecular weight of 268.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane is sourced from PubChem (CID 100924238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).