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

C9H14OS — CID 10654737

IUPAC(1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene
SMILESCC[S@](=O)[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H14OS/c1-2-11(10)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9+,11-/m0/s1
InChIKeyVYJRTJGFNLXGMU-SJQPAMGKSA-N
MW170.28 g/mol
LogP1.72
Rot. Bonds2

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

(1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 10654737) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is (1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene
PubChem CID10654737
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name(1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene
SMILESCC[S@](=O)[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H14OS/c1-2-11(10)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9+,11-/m0/s1
InChIKeyVYJRTJGFNLXGMU-SJQPAMGKSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.72
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

(1S,4R,5S,6S)-5-fluoro-6-methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 15131266
5-Fluoro-6-methylsulfanylbicyclo[2.2.1]hept-2-ene
CID 72745753
5-Fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 139978473
(1R,2R,4S,5S)-3lambda4-thiatricyclo[3.2.1.02,4]oct-6-ene 3-oxide
CID 101942576
5-(Butylthio)-2-norbornene
CID 129809750
(1R,3R,4S)-3-ethyl-2lambda4-thiabicyclo[2.2.1]hept-5-ene 2-oxide
CID 134896807
(1R,4R,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
CID 12996310
(1R,4R,5S)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
CID 12996311
(1S,4S,5S)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
CID 23237073
(1S,4S,5R)-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)bicyclo[2.2.1]hept-2-ene
CID 23237074
5-Butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
CID 24785401
(1S,4R)-2-methylsulfinylbicyclo[2.2.1]hept-2-ene
CID 15506631

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene (CID 10654737) is (1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene is CC[S@](=O)[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is VYJRTJGFNLXGMU-SJQPAMGKSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-11(10)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3/t7-,8+,9+,11-/m0/s1.
What are the key properties of (1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene?
(1S,4S,5R)-5-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 170.28 g/mol, XLogP of 1.72, 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-[(S)-ethylsulfinyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10654737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).