(1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile

C11H14ClNOS — CID 45115205

IUPAC(1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCC1=C(C)[C@@]2(C)S(=O)C1(C)CC2(Cl)C#N
InChIInChI=1S/C11H14ClNOS/c1-7-8(2)10(4)11(12,6-13)5-9(7,3)15(10)14/h5H2,1-4H3/t9?,10-,11?,15?/m1/s1
InChIKeyOPOOYPXXJNLWMU-SKTKSEMISA-N
MW243.76 g/mol
LogP2.51
Rot. Bonds

About (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile

(1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 45115205) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID45115205
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name(1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCC1=C(C)[C@@]2(C)S(=O)C1(C)CC2(Cl)C#N
InChIInChI=1S/C11H14ClNOS/c1-7-8(2)10(4)11(12,6-13)5-9(7,3)15(10)14/h5H2,1-4H3/t9?,10-,11?,15?/m1/s1
InChIKeyOPOOYPXXJNLWMU-SKTKSEMISA-N
XLogP2.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.51
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

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6-(methylamino)-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile
CID 164564419
CID 134898626
CID 134898626
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1-(2,6-dimethyl-4-oxo-1-pyridinyl)-4-methylcyclohexane-1-carbonitrile
CID 79885659
(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile
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1-(dimethylamino)-3,3-dimethylcyclobutane-1-carbonitrile
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(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 6994319

Frequently Asked Questions

What is the IUPAC name of (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 45115205) is (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile is CC1=C(C)[C@@]2(C)S(=O)C1(C)CC2(Cl)C#N.
What is the InChIKey of (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is OPOOYPXXJNLWMU-SKTKSEMISA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-7-8(2)10(4)11(12,6-13)5-9(7,3)15(10)14/h5H2,1-4H3/t9?,10-,11?,15?/m1/s1.
What are the key properties of (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 243.76 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-chloro-1,4,5,6-tetramethyl-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 45115205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).