(E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one

C11H16OS — CID 16655308

IUPAC(E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one
SMILESCCC/C=C/C(=O)C1=CCCCS1
InChIInChI=1S/C11H16OS/c1-2-3-4-7-10(12)11-8-5-6-9-13-11/h4,7-8H,2-3,5-6,9H2,1H3/b7-4+
InChIKeyFOADADNRWLPRLU-QPJJXVBHSA-N
MW196.31 g/mol
LogP3.32
Rot. Bonds4

About (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one

(E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one (PubChem CID 16655308) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one
PubChem CID16655308
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name(E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one
SMILESCCC/C=C/C(=O)C1=CCCCS1
InChIInChI=1S/C11H16OS/c1-2-3-4-7-10(12)11-8-5-6-9-13-11/h4,7-8H,2-3,5-6,9H2,1H3/b7-4+
InChIKeyFOADADNRWLPRLU-QPJJXVBHSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylsulfanyl-1,4-benzoquinone
CID 480044
4-(Tetrahydro-2H-thiopyran-3-yl)-3-buten-2-one
CID 57046565
2H-Thiopyran-3(6H)-one
CID 534113
(Z)-3-butylsulfanylhept-3-en-2-one
CID 11481082
1-(3,4-dihydro-2H-thiopyran-6-yl)but-3-en-1-one
CID 101472975
S-ethyl (E)-hex-2-enethioate
CID 11400929
2(5H)-Thiophenone, 5-ethyl-
CID 143413
6-(Ethylthio)hept-3-EN-2-one
CID 14072748
6-Ethylthio-3-hepten-2-one
CID 54457611
(E)-6-(1,1,1-trifluoropropan-2-ylsulfanyl)hept-3-en-2-one
CID 164159536
5-(Methylsulfanyl)pent-3-EN-2-one
CID 20521785
2-Octylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 53920674

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one (CID 16655308) is (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one is CCC/C=C/C(=O)C1=CCCCS1.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one?
The InChIKey is FOADADNRWLPRLU-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H16OS/c1-2-3-4-7-10(12)11-8-5-6-9-13-11/h4,7-8H,2-3,5-6,9H2,1H3/b7-4+.
What are the key properties of (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one?
(E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one has a molecular weight of 196.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-thiopyran-6-yl)hex-2-en-1-one is sourced from PubChem (CID 16655308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).