(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile

C10H12ClNOS — CID 102084873

IUPAC(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile
SMILESCC1(C)CC(=O)[C@H]2C[C@@](Cl)(C#N)[C@@H]2S1
InChIInChI=1S/C10H12ClNOS/c1-9(2)4-7(13)6-3-10(11,5-12)8(6)14-9/h6,8H,3-4H2,1-2H3/t6-,8-,10-/m1/s1
InChIKeyUUSIBDLITBIMTF-GTNGPMTGSA-N
MW229.73 g/mol
LogP2.36
Rot. Bonds

About (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile

(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile (PubChem CID 102084873) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile.

Molecular Properties

Compound Name(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile
PubChem CID102084873
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile
SMILESCC1(C)CC(=O)[C@H]2C[C@@](Cl)(C#N)[C@@H]2S1
InChIInChI=1S/C10H12ClNOS/c1-9(2)4-7(13)6-3-10(11,5-12)8(6)14-9/h6,8H,3-4H2,1-2H3/t6-,8-,10-/m1/s1
InChIKeyUUSIBDLITBIMTF-GTNGPMTGSA-N
XLogP2.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile?
The IUPAC name of (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile (CID 102084873) is (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile.
What is the SMILES notation for (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile?
The canonical SMILES for (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile is CC1(C)CC(=O)[C@H]2C[C@@](Cl)(C#N)[C@@H]2S1.
What is the InChIKey of (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile?
The InChIKey is UUSIBDLITBIMTF-GTNGPMTGSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-9(2)4-7(13)6-3-10(11,5-12)8(6)14-9/h6,8H,3-4H2,1-2H3/t6-,8-,10-/m1/s1.
What are the key properties of (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile?
(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile has a molecular weight of 229.73 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile is sourced from PubChem (CID 102084873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).