(1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one

C13H20OS — CID 102084876

IUPAC(1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
SMILESC=C(C)[C@]1(C)C[C@@H]2C(=O)CC(C)(C)S[C@H]21
InChIInChI=1S/C13H20OS/c1-8(2)13(5)6-9-10(14)7-12(3,4)15-11(9)13/h9,11H,1,6-7H2,2-5H3/t9-,11-,13+/m1/s1
InChIKeyBXMLZOMQXUHTFT-XWIASGKRSA-N
MW224.37 g/mol
LogP3.44
Rot. Bonds1

About (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one

(1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one (PubChem CID 102084876) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one.

Molecular Properties

Compound Name(1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
PubChem CID102084876
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
SMILESC=C(C)[C@]1(C)C[C@@H]2C(=O)CC(C)(C)S[C@H]21
InChIInChI=1S/C13H20OS/c1-8(2)13(5)6-9-10(14)7-12(3,4)15-11(9)13/h9,11H,1,6-7H2,2-5H3/t9-,11-,13+/m1/s1
InChIKeyBXMLZOMQXUHTFT-XWIASGKRSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one?
The IUPAC name of (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one (CID 102084876) is (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one.
What is the SMILES notation for (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one?
The canonical SMILES for (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one is C=C(C)[C@]1(C)C[C@@H]2C(=O)CC(C)(C)S[C@H]21.
What is the InChIKey of (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one?
The InChIKey is BXMLZOMQXUHTFT-XWIASGKRSA-N. The full InChI is InChI=1S/C13H20OS/c1-8(2)13(5)6-9-10(14)7-12(3,4)15-11(9)13/h9,11H,1,6-7H2,2-5H3/t9-,11-,13+/m1/s1.
What are the key properties of (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one?
(1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one has a molecular weight of 224.37 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S)-3,3,8-trimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one is sourced from PubChem (CID 102084876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).