(1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene

C13H13ClS — CID 14900854

IUPAC(1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene
SMILESClc1ccc([C@H]2S[C@H]3C=C[C@@H]2CC3)cc1
InChIInChI=1S/C13H13ClS/c14-11-5-1-9(2-6-11)13-10-3-7-12(15-13)8-4-10/h1-3,5-7,10,12-13H,4,8H2/t10-,12+,13-/m1/s1
InChIKeyRZZSBPUNYHKHMP-KGYLQXTDSA-N
MW236.77 g/mol
LogP4.46
Rot. Bonds1

About (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene

(1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene (PubChem CID 14900854) has the molecular formula C13H13ClS and a molecular weight of 236.77 g/mol. Its IUPAC name is (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name(1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene
PubChem CID14900854
Molecular FormulaC13H13ClS
Molecular Weight236.77 g/mol
Exact Mass236.04
IUPAC Name(1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene
SMILESClc1ccc([C@H]2S[C@H]3C=C[C@@H]2CC3)cc1
InChIInChI=1S/C13H13ClS/c14-11-5-1-9(2-6-11)13-10-3-7-12(15-13)8-4-10/h1-3,5-7,10,12-13H,4,8H2/t10-,12+,13-/m1/s1
InChIKeyRZZSBPUNYHKHMP-KGYLQXTDSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.77
LogP ≤ 54.46
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

3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene
CID 134924818
(2R,3R)-2,3-bis(4-chlorophenyl)thiirane
CID 11312048
(1S,2R,3S,4R)-3-(4-chlorophenyl)bicyclo[2.2.2]oct-5-ene-2-carbonitrile
CID 10705418
2,6-bis(4-chlorophenyl)-1,4-dithiane
CID 11210011
6-chloro-2-(4-chlorophenyl)-3,4-dihydro-2H-thiochromene
CID 54133109
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-ol
CID 125117368
(2R)-2-(4-chlorophenyl)oxolane
CID 54328866
N-[2-(4-chlorophenyl)cyclohexylidene]hydroxylamine
CID 173461137
5-(4-chlorophenyl)thiomorpholin-3-one
CID 105485089
1-(2-bromocyclobutyl)-4-chlorobenzene
CID 68872096
(1S,4R)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408706

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The IUPAC name of (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene (CID 14900854) is (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene is Clc1ccc([C@H]2S[C@H]3C=C[C@@H]2CC3)cc1.
What is the InChIKey of (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene?
The InChIKey is RZZSBPUNYHKHMP-KGYLQXTDSA-N. The full InChI is InChI=1S/C13H13ClS/c14-11-5-1-9(2-6-11)13-10-3-7-12(15-13)8-4-10/h1-3,5-7,10,12-13H,4,8H2/t10-,12+,13-/m1/s1.
What are the key properties of (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene?
(1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene has a molecular weight of 236.77 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-(4-chlorophenyl)-2-thiabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 14900854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).