1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]

C16H20O3S — CID 91562191

IUPAC1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
SMILESCS(=O)c1cccc(C23CCC4(CC2C3)OCCO4)c1
InChIInChI=1S/C16H20O3S/c1-20(17)14-4-2-3-12(9-14)15-5-6-16(11-13(15)10-15)18-7-8-19-16/h2-4,9,13H,5-8,10-11H2,1H3
InChIKeySDBGYUTZCDJUJA-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.61
Rot. Bonds2

About 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]

1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] (PubChem CID 91562191) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane].

Molecular Properties

Compound Name1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
PubChem CID91562191
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
SMILESCS(=O)c1cccc(C23CCC4(CC2C3)OCCO4)c1
InChIInChI=1S/C16H20O3S/c1-20(17)14-4-2-3-12(9-14)15-5-6-16(11-13(15)10-15)18-7-8-19-16/h2-4,9,13H,5-8,10-11H2,1H3
InChIKeySDBGYUTZCDJUJA-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] with MolForge

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Related Compounds

1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
1'-(3-Methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
CID 90885288
Pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-lambda6-sulfane
CID 142209301
8-(4-Methylsulfonylphenyl)-1,4-dioxaspiro[4.5]decane
CID 142617901
1'-(3-Methylsulfanylphenyl)spiro[1,3-dioxolane-2,3'-bicyclo[4.1.0]heptane]
CID 142673593
2-[4-(Benzenesulfinyl)-2-phenylbutan-2-yl]-2-methyl-1,3-dioxolane
CID 85577274
2-[4-(Benzenesulfinyl)-2-phenylpentan-2-yl]-2-methyl-1,3-dioxolane
CID 85577277
(1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]
CID 101359437
8-(Tert-butylsulfinylmethyl)-8-phenyl-1,4-dioxaspiro[4.5]decane
CID 157314773

Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]?
The IUPAC name of 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] (CID 91562191) is 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane].
What is the SMILES notation for 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]?
The canonical SMILES for 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] is CS(=O)c1cccc(C23CCC4(CC2C3)OCCO4)c1.
What is the InChIKey of 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]?
The InChIKey is SDBGYUTZCDJUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-20(17)14-4-2-3-12(9-14)15-5-6-16(11-13(15)10-15)18-7-8-19-16/h2-4,9,13H,5-8,10-11H2,1H3.
What are the key properties of 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]?
1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] has a molecular weight of 292.40 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] is sourced from PubChem (CID 91562191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).