(1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene

C13H13BrS — CID 102096535

IUPAC(1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene
SMILESBrc1ccc(S[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C13H13BrS/c14-11-3-5-12(6-4-11)15-13-8-9-1-2-10(13)7-9/h1-6,9-10,13H,7-8H2/t9-,10+,13-/m1/s1
InChIKeyVNFMVTQPJKVJHQ-GBIKHYSHSA-N
MW281.22 g/mol
LogP4.51
Rot. Bonds2

About (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene

(1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene (PubChem CID 102096535) has the molecular formula C13H13BrS and a molecular weight of 281.22 g/mol. Its IUPAC name is (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene
PubChem CID102096535
Molecular FormulaC13H13BrS
Molecular Weight281.22 g/mol
Exact Mass279.99
IUPAC Name(1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene
SMILESBrc1ccc(S[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C13H13BrS/c14-11-3-5-12(6-4-11)15-13-8-9-1-2-10(13)7-9/h1-6,9-10,13H,7-8H2/t9-,10+,13-/m1/s1
InChIKeyVNFMVTQPJKVJHQ-GBIKHYSHSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene (CID 102096535) is (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene is Brc1ccc(S[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene?
The InChIKey is VNFMVTQPJKVJHQ-GBIKHYSHSA-N. The full InChI is InChI=1S/C13H13BrS/c14-11-3-5-12(6-4-11)15-13-8-9-1-2-10(13)7-9/h1-6,9-10,13H,7-8H2/t9-,10+,13-/m1/s1.
What are the key properties of (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene?
(1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene has a molecular weight of 281.22 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102096535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).