(5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one

C13H21OS+ — CID 134855805

IUPAC(5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one
SMILESC=C(C)[C+](C)C[C@@H]1CSC(C)(C)CC1=O
InChIInChI=1S/C13H21OS/c1-9(2)10(3)6-11-8-15-13(4,5)7-12(11)14/h11H,1,6-8H2,2-5H3/q+1/t11-/m1/s1
InChIKeyZBOOBBDNYNUTRB-LLVKDONJSA-N
MW225.38 g/mol
LogP3.65
Rot. Bonds3

About (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one

(5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one (PubChem CID 134855805) has the molecular formula C13H21OS+ and a molecular weight of 225.38 g/mol. Its IUPAC name is (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one.

Molecular Properties

Compound Name(5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one
PubChem CID134855805
Molecular FormulaC13H21OS+
Molecular Weight225.38 g/mol
Exact Mass225.13
IUPAC Name(5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one
SMILESC=C(C)[C+](C)C[C@@H]1CSC(C)(C)CC1=O
InChIInChI=1S/C13H21OS/c1-9(2)10(3)6-11-8-15-13(4,5)7-12(11)14/h11H,1,6-8H2,2-5H3/q+1/t11-/m1/s1
InChIKeyZBOOBBDNYNUTRB-LLVKDONJSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one?
The IUPAC name of (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one (CID 134855805) is (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one.
What is the SMILES notation for (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one?
The canonical SMILES for (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one is C=C(C)[C+](C)C[C@@H]1CSC(C)(C)CC1=O.
What is the InChIKey of (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one?
The InChIKey is ZBOOBBDNYNUTRB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21OS/c1-9(2)10(3)6-11-8-15-13(4,5)7-12(11)14/h11H,1,6-8H2,2-5H3/q+1/t11-/m1/s1.
What are the key properties of (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one?
(5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one has a molecular weight of 225.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-dimethylbut-3-enyl)-2,2-dimethylthian-4-one is sourced from PubChem (CID 134855805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).