(1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane

C18H24O2S — CID 102074748

IUPAC(1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](O/C=C/S(=O)c1ccccc1)C2
InChIInChI=1S/C18H24O2S/c1-17(2)14-9-10-18(17,3)16(13-14)20-11-12-21(19)15-7-5-4-6-8-15/h4-8,11-12,14,16H,9-10,13H2,1-3H3/b12-11+/t14-,16+,18+,21?/m0/s1
InChIKeyWEWXVHRVQHAGOJ-RIAYGBQUSA-N
MW304.45 g/mol
LogP4.50
Rot. Bonds4

About (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane

(1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 102074748) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID102074748
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name(1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](O/C=C/S(=O)c1ccccc1)C2
InChIInChI=1S/C18H24O2S/c1-17(2)14-9-10-18(17,3)16(13-14)20-11-12-21(19)15-7-5-4-6-8-15/h4-8,11-12,14,16H,9-10,13H2,1-3H3/b12-11+/t14-,16+,18+,21?/m0/s1
InChIKeyWEWXVHRVQHAGOJ-RIAYGBQUSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 102074748) is (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane is CC1(C)[C@H]2CC[C@]1(C)[C@H](O/C=C/S(=O)c1ccccc1)C2.
What is the InChIKey of (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is WEWXVHRVQHAGOJ-RIAYGBQUSA-N. The full InChI is InChI=1S/C18H24O2S/c1-17(2)14-9-10-18(17,3)16(13-14)20-11-12-21(19)15-7-5-4-6-8-15/h4-8,11-12,14,16H,9-10,13H2,1-3H3/b12-11+/t14-,16+,18+,21?/m0/s1.
What are the key properties of (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
(1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 304.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-[(E)-2-(benzenesulfinyl)ethenoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 102074748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).