(3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one

C13H20OS — CID 134938849

IUPAC(3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one
SMILESC=CC[C@@]1(CC=C(C)C)CSCCC1=O
InChIInChI=1S/C13H20OS/c1-4-7-13(8-5-11(2)3)10-15-9-6-12(13)14/h4-5H,1,6-10H2,2-3H3/t13-/m1/s1
InChIKeyYNHVJXJKSDNZKR-CYBMUJFWSA-N
MW224.37 g/mol
LogP3.61
Rot. Bonds4

About (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one

(3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one (PubChem CID 134938849) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one.

Molecular Properties

Compound Name(3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one
PubChem CID134938849
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one
SMILESC=CC[C@@]1(CC=C(C)C)CSCCC1=O
InChIInChI=1S/C13H20OS/c1-4-7-13(8-5-11(2)3)10-15-9-6-12(13)14/h4-5H,1,6-10H2,2-3H3/t13-/m1/s1
InChIKeyYNHVJXJKSDNZKR-CYBMUJFWSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.61
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 (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one?
The IUPAC name of (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one (CID 134938849) is (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one.
What is the SMILES notation for (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one?
The canonical SMILES for (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one is C=CC[C@@]1(CC=C(C)C)CSCCC1=O.
What is the InChIKey of (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one?
The InChIKey is YNHVJXJKSDNZKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20OS/c1-4-7-13(8-5-11(2)3)10-15-9-6-12(13)14/h4-5H,1,6-10H2,2-3H3/t13-/m1/s1.
What are the key properties of (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one?
(3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one has a molecular weight of 224.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methylbut-2-enyl)-3-prop-2-enylthian-4-one is sourced from PubChem (CID 134938849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).