2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

C15H18O3S — CID 142419669

IUPAC2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCc1ccc(SC2CC(=O)C3OC(C)(C)OC23)cc1
InChIInChI=1S/C15H18O3S/c1-9-4-6-10(7-5-9)19-12-8-11(16)13-14(12)18-15(2,3)17-13/h4-7,12-14H,8H2,1-3H3
InChIKeyYCRKYBMMVJIYHA-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.95
Rot. Bonds2

About 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one

2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 142419669) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID142419669
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
SMILESCc1ccc(SC2CC(=O)C3OC(C)(C)OC23)cc1
InChIInChI=1S/C15H18O3S/c1-9-4-6-10(7-5-9)19-12-8-11(16)13-14(12)18-15(2,3)17-13/h4-7,12-14H,8H2,1-3H3
InChIKeyYCRKYBMMVJIYHA-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one with MolForge

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Related Compounds

(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 126639595
(3aR,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 11369464
(3aR,6R,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 15539584
2,2-dimethyl-4-(4-methylphenyl)sulfanyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 155706449

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one (CID 142419669) is 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is Cc1ccc(SC2CC(=O)C3OC(C)(C)OC23)cc1.
What is the InChIKey of 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is YCRKYBMMVJIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-9-4-6-10(7-5-9)19-12-8-11(16)13-14(12)18-15(2,3)17-13/h4-7,12-14H,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one?
2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 278.37 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-methylphenyl)sulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 142419669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).