(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one

C12H20O2S2 — CID 121002170

IUPAC(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/CC1(CCCO)SCCCS1
InChIInChI=1S/C12H20O2S2/c1-11(14)5-2-6-12(7-3-8-13)15-9-4-10-16-12/h2,5,13H,3-4,6-10H2,1H3/b5-2+
InChIKeyHJNFYNLRVCELHY-GORDUTHDSA-N
MW260.42 g/mol
LogP2.86
Rot. Bonds6

About (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one

(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one (PubChem CID 121002170) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one
PubChem CID121002170
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/CC1(CCCO)SCCCS1
InChIInChI=1S/C12H20O2S2/c1-11(14)5-2-6-12(7-3-8-13)15-9-4-10-16-12/h2,5,13H,3-4,6-10H2,1H3/b5-2+
InChIKeyHJNFYNLRVCELHY-GORDUTHDSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one (CID 121002170) is (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one is CC(=O)/C=C/CC1(CCCO)SCCCS1.
What is the InChIKey of (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one?
The InChIKey is HJNFYNLRVCELHY-GORDUTHDSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-11(14)5-2-6-12(7-3-8-13)15-9-4-10-16-12/h2,5,13H,3-4,6-10H2,1H3/b5-2+.
What are the key properties of (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one?
(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one has a molecular weight of 260.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one is sourced from PubChem (CID 121002170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).