2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C18H23BrOS — CID 134936002

IUPAC2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)(/C(Br)=C\Sc1ccccc1)C2
InChIInChI=1S/C18H23BrOS/c1-16(2)13-9-10-17(16,3)18(20,11-13)15(19)12-21-14-7-5-4-6-8-14/h4-8,12-13,20H,9-11H2,1-3H3/b15-12+
InChIKeyAVXKVNMFMXFKGL-NTCAYCPXSA-N
MW367.35 g/mol
LogP5.59
Rot. Bonds3

About 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 134936002) has the molecular formula C18H23BrOS and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID134936002
Molecular FormulaC18H23BrOS
Molecular Weight367.35 g/mol
Exact Mass366.07
IUPAC Name2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)(/C(Br)=C\Sc1ccccc1)C2
InChIInChI=1S/C18H23BrOS/c1-16(2)13-9-10-17(16,3)18(20,11-13)15(19)12-21-14-7-5-4-6-8-14/h4-8,12-13,20H,9-11H2,1-3H3/b15-12+
InChIKeyAVXKVNMFMXFKGL-NTCAYCPXSA-N
XLogP5.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 134936002) is 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C)C(O)(/C(Br)=C\Sc1ccccc1)C2.
What is the InChIKey of 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is AVXKVNMFMXFKGL-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H23BrOS/c1-16(2)13-9-10-17(16,3)18(20,11-13)15(19)12-21-14-7-5-4-6-8-14/h4-8,12-13,20H,9-11H2,1-3H3/b15-12+.
What are the key properties of 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 367.35 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 134936002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).