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

C12H18OS — CID 102084881

IUPAC(1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
SMILESC=C(C)[C@@H]1C[C@H]2C(=O)CC(C)(C)S[C@@H]12
InChIInChI=1S/C12H18OS/c1-7(2)8-5-9-10(13)6-12(3,4)14-11(8)9/h8-9,11H,1,5-6H2,2-4H3/t8-,9-,11-/m0/s1
InChIKeyVKHDBRYKUFHKBX-QXEWZRGKSA-N
MW210.34 g/mol
LogP3.05
Rot. Bonds1

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

(1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one (PubChem CID 102084881) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one.

Molecular Properties

Compound Name(1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
PubChem CID102084881
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one
SMILESC=C(C)[C@@H]1C[C@H]2C(=O)CC(C)(C)S[C@@H]12
InChIInChI=1S/C12H18OS/c1-7(2)8-5-9-10(13)6-12(3,4)14-11(8)9/h8-9,11H,1,5-6H2,2-4H3/t8-,9-,11-/m0/s1
InChIKeyVKHDBRYKUFHKBX-QXEWZRGKSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.05
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 (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one?
The IUPAC name of (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one (CID 102084881) is (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one.
What is the SMILES notation for (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one?
The canonical SMILES for (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one is C=C(C)[C@@H]1C[C@H]2C(=O)CC(C)(C)S[C@@H]12.
What is the InChIKey of (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one?
The InChIKey is VKHDBRYKUFHKBX-QXEWZRGKSA-N. The full InChI is InChI=1S/C12H18OS/c1-7(2)8-5-9-10(13)6-12(3,4)14-11(8)9/h8-9,11H,1,5-6H2,2-4H3/t8-,9-,11-/m0/s1.
What are the key properties of (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one?
(1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one has a molecular weight of 210.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S)-3,3-dimethyl-8-prop-1-en-2-yl-2-thiabicyclo[4.2.0]octan-5-one is sourced from PubChem (CID 102084881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).