(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide

C13H19ClO2S — CID 98163671

IUPAC(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
SMILESCC1=CC[C@]23CCCC[C@@]2(C1)[C@@H](Cl)S(=O)(=O)C3
InChIInChI=1S/C13H19ClO2S/c1-10-4-7-12-5-2-3-6-13(12,8-10)11(14)17(15,16)9-12/h4,11H,2-3,5-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyUQGLEFDMYZPYIK-RWMBFGLXSA-N
MW274.81 g/mol
LogP3.27
Rot. Bonds

About (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide

(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide (PubChem CID 98163671) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide.

Molecular Properties

Compound Name(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
PubChem CID98163671
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
SMILESCC1=CC[C@]23CCCC[C@@]2(C1)[C@@H](Cl)S(=O)(=O)C3
InChIInChI=1S/C13H19ClO2S/c1-10-4-7-12-5-2-3-6-13(12,8-10)11(14)17(15,16)9-12/h4,11H,2-3,5-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyUQGLEFDMYZPYIK-RWMBFGLXSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Chloro-1,2,3,4-tetrahydro-4a,8a-(methanothiomethano)naphthalene-10,10-dione
CID 289626
9-Chloro-1,4,5,8-tetrahydro-4a,8a-(methanothiomethano)naphthalene 10,10-dioxide
CID 282135
12lambda6-Thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 24209206
11-Methyl-12lambda6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 24209430
11,11,13-Trideuterio-13-methyl-12lambda6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 24209439
11,13-Dideuterio-11-methyl-12lambda6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 24209440
(11R)-11-chloro-12lambda6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
CID 40500954
(11S)-11-chloro-12lambda6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
CID 40534389
3-Chloro-5,5-dimethyl-1-(3-methylsulfonylpropyl)cyclohexene
CID 65174138
3-Chloro-1-(3-ethylsulfonylpropyl)-5,5-dimethylcyclohexene
CID 65174794
3-Chloro-5,5-dimethyl-1-(3-methylsulfonylcyclohexyl)cyclohexene
CID 80072114
11-Chloro-12lambda6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 90482017

Frequently Asked Questions

What is the IUPAC name of (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide?
The IUPAC name of (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide (CID 98163671) is (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide.
What is the SMILES notation for (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide?
The canonical SMILES for (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide is CC1=CC[C@]23CCCC[C@@]2(C1)[C@@H](Cl)S(=O)(=O)C3.
What is the InChIKey of (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide?
The InChIKey is UQGLEFDMYZPYIK-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-10-4-7-12-5-2-3-6-13(12,8-10)11(14)17(15,16)9-12/h4,11H,2-3,5-9H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide?
(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide has a molecular weight of 274.81 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide is sourced from PubChem (CID 98163671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).