(2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one

C14H24OS — CID 134965277

IUPAC(2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one
SMILESCCC/C=C/[C@H]1SCCC(=O)[C@H]1CCCC
InChIInChI=1S/C14H24OS/c1-3-5-7-9-14-12(8-6-4-2)13(15)10-11-16-14/h7,9,12,14H,3-6,8,10-11H2,1-2H3/b9-7+/t12-,14-/m1/s1
InChIKeyCHOBLYOOBCRFNU-WGDOYQSBSA-N
MW240.41 g/mol
LogP4.22
Rot. Bonds6

About (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one

(2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one (PubChem CID 134965277) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one.

Molecular Properties

Compound Name(2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one
PubChem CID134965277
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name(2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one
SMILESCCC/C=C/[C@H]1SCCC(=O)[C@H]1CCCC
InChIInChI=1S/C14H24OS/c1-3-5-7-9-14-12(8-6-4-2)13(15)10-11-16-14/h7,9,12,14H,3-6,8,10-11H2,1-2H3/b9-7+/t12-,14-/m1/s1
InChIKeyCHOBLYOOBCRFNU-WGDOYQSBSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.22
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 (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one?
The IUPAC name of (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one (CID 134965277) is (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one.
What is the SMILES notation for (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one?
The canonical SMILES for (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one is CCC/C=C/[C@H]1SCCC(=O)[C@H]1CCCC.
What is the InChIKey of (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one?
The InChIKey is CHOBLYOOBCRFNU-WGDOYQSBSA-N. The full InChI is InChI=1S/C14H24OS/c1-3-5-7-9-14-12(8-6-4-2)13(15)10-11-16-14/h7,9,12,14H,3-6,8,10-11H2,1-2H3/b9-7+/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one?
(2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one has a molecular weight of 240.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-butyl-2-[(E)-pent-1-enyl]thian-4-one is sourced from PubChem (CID 134965277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).