(1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane

C18H24OS — CID 101472934

IUPAC(1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane
SMILESC=CC[C@]12CCO[C@](CSc3ccccc3)(C1)C(C)C2
InChIInChI=1S/C18H24OS/c1-3-9-17-10-11-19-18(13-17,15(2)12-17)14-20-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3/t15?,17-,18+/m1/s1
InChIKeyGAHIEPPECKKFLQ-KVJCIMDZSA-N
MW288.46 g/mol
LogP4.93
Rot. Bonds5

About (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane

(1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane (PubChem CID 101472934) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane
PubChem CID101472934
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name(1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane
SMILESC=CC[C@]12CCO[C@](CSc3ccccc3)(C1)C(C)C2
InChIInChI=1S/C18H24OS/c1-3-9-17-10-11-19-18(13-17,15(2)12-17)14-20-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3/t15?,17-,18+/m1/s1
InChIKeyGAHIEPPECKKFLQ-KVJCIMDZSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane (CID 101472934) is (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane is C=CC[C@]12CCO[C@](CSc3ccccc3)(C1)C(C)C2.
What is the InChIKey of (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane?
The InChIKey is GAHIEPPECKKFLQ-KVJCIMDZSA-N. The full InChI is InChI=1S/C18H24OS/c1-3-9-17-10-11-19-18(13-17,15(2)12-17)14-20-16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3/t15?,17-,18+/m1/s1.
What are the key properties of (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane?
(1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane has a molecular weight of 288.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-methyl-1-(phenylsulfanylmethyl)-5-prop-2-enyl-2-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 101472934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).