(1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane

C16H20O2S — CID 11460081

IUPAC(1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane
SMILESC=C1CC[C@H]2C[C@@H]1OO[C@@]2(C)CSc1ccccc1
InChIInChI=1S/C16H20O2S/c1-12-8-9-13-10-15(12)17-18-16(13,2)11-19-14-6-4-3-5-7-14/h3-7,13,15H,1,8-11H2,2H3/t13-,15-,16-/m0/s1
InChIKeyIRWKLFDMQNBBEZ-BPUTZDHNSA-N
MW276.40 g/mol
LogP4.22
Rot. Bonds3

About (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane

(1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane (PubChem CID 11460081) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane
PubChem CID11460081
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name(1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane
SMILESC=C1CC[C@H]2C[C@@H]1OO[C@@]2(C)CSc1ccccc1
InChIInChI=1S/C16H20O2S/c1-12-8-9-13-10-15(12)17-18-16(13,2)11-19-14-6-4-3-5-7-14/h3-7,13,15H,1,8-11H2,2H3/t13-,15-,16-/m0/s1
InChIKeyIRWKLFDMQNBBEZ-BPUTZDHNSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane (CID 11460081) is (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane is C=C1CC[C@H]2C[C@@H]1OO[C@@]2(C)CSc1ccccc1.
What is the InChIKey of (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane?
The InChIKey is IRWKLFDMQNBBEZ-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H20O2S/c1-12-8-9-13-10-15(12)17-18-16(13,2)11-19-14-6-4-3-5-7-14/h3-7,13,15H,1,8-11H2,2H3/t13-,15-,16-/m0/s1.
What are the key properties of (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane?
(1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane has a molecular weight of 276.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4-methyl-8-methylidene-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 11460081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).