(1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene

C13H14S — CID 102096548

IUPAC(1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene
SMILESC1=C[C@@H]2C[C@H]1C[C@H]2Sc1ccccc1
InChIInChI=1S/C13H14S/c1-2-4-12(5-3-1)14-13-9-10-6-7-11(13)8-10/h1-7,10-11,13H,8-9H2/t10-,11+,13+/m0/s1
InChIKeyHLCOJIVFJCTJBD-DMDPSCGWSA-N
MW202.32 g/mol
LogP3.74
Rot. Bonds2

About (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene

(1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene (PubChem CID 102096548) has the molecular formula C13H14S and a molecular weight of 202.32 g/mol. Its IUPAC name is (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene
PubChem CID102096548
Molecular FormulaC13H14S
Molecular Weight202.32 g/mol
Exact Mass202.08
IUPAC Name(1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene
SMILESC1=C[C@@H]2C[C@H]1C[C@H]2Sc1ccccc1
InChIInChI=1S/C13H14S/c1-2-4-12(5-3-1)14-13-9-10-6-7-11(13)8-10/h1-7,10-11,13H,8-9H2/t10-,11+,13+/m0/s1
InChIKeyHLCOJIVFJCTJBD-DMDPSCGWSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5R)-5-(4-bromophenyl)sulfanylbicyclo[2.2.1]hept-2-ene
CID 102096535
(1S,4R,5S)-5-phenylbicyclo[2.2.1]hept-2-ene
CID 98052947
(3R,4S,5S)-5-phenylsulfanylpiperidine-3,4-diol
CID 139513589
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-phenylsulfanylprop-2-en-1-amine
CID 73117000
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-diphenylphosphane
CID 129111578
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
2-bicyclo[2.2.1]hept-5-enyl-dimethyl-phenylsilane
CID 23499933
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98066243
trans-(1R,2R)-2-phenylsulfanylcyclopentan-1-amine
CID 101053357
(2-chlorocyclohexyl)sulfanylbenzene
CID 12568364
(2-methylcyclohexyl)sulfanylbenzene
CID 13479841
3-phenylsulfanylpyrrolidine
CID 18337182

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene (CID 102096548) is (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene is C1=C[C@@H]2C[C@H]1C[C@H]2Sc1ccccc1.
What is the InChIKey of (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene?
The InChIKey is HLCOJIVFJCTJBD-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H14S/c1-2-4-12(5-3-1)14-13-9-10-6-7-11(13)8-10/h1-7,10-11,13H,8-9H2/t10-,11+,13+/m0/s1.
What are the key properties of (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene?
(1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene has a molecular weight of 202.32 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-phenylsulfanylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102096548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).