4-sulfanylidenehex-5-en-3-one

C6H8OS — CID 123185791

IUPAC4-sulfanylidenehex-5-en-3-one
SMILESC=CC(=S)C(=O)CC
InChIInChI=1S/C6H8OS/c1-3-5(7)6(8)4-2/h4H,2-3H2,1H3
InChIKeyZDMAMTCUZQRZTE-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.52
Rot. Bonds3

About 4-sulfanylidenehex-5-en-3-one

4-sulfanylidenehex-5-en-3-one (PubChem CID 123185791) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 4-sulfanylidenehex-5-en-3-one.

Molecular Properties

Compound Name4-sulfanylidenehex-5-en-3-one
PubChem CID123185791
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name4-sulfanylidenehex-5-en-3-one
SMILESC=CC(=S)C(=O)CC
InChIInChI=1S/C6H8OS/c1-3-5(7)6(8)4-2/h4H,2-3H2,1H3
InChIKeyZDMAMTCUZQRZTE-UHFFFAOYSA-N
XLogP1.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-amino-4-ethenylhepta-4,6-dien-3-one
CID 156794356
4-methylideneheptan-3-one
CID 13485259
buta-1,3-diene;propanoic acid
CID 175603482
ethanol;prop-2-enoic acid
CID 159350313
non-1-ene-3,4-dione
CID 57016936
6-ethyloct-1-en-3-one
CID 83963336
butane-1,1-diol;mercury(1+);prop-2-enoate
CID 174882415
(Z)-3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enoic acid
CID 168936695
(5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one
CID 142046409
N-ethyl-N-hydroxyprop-2-enamide
CID 19022461
(4E)-4-methylnona-4,8-dien-3-one
CID 20501818
disodium;propanamide;propanoate;prop-2-enamide;prop-2-enoate
CID 159964007

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylidenehex-5-en-3-one?
The IUPAC name of 4-sulfanylidenehex-5-en-3-one (CID 123185791) is 4-sulfanylidenehex-5-en-3-one.
What is the SMILES notation for 4-sulfanylidenehex-5-en-3-one?
The canonical SMILES for 4-sulfanylidenehex-5-en-3-one is C=CC(=S)C(=O)CC.
What is the InChIKey of 4-sulfanylidenehex-5-en-3-one?
The InChIKey is ZDMAMTCUZQRZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c1-3-5(7)6(8)4-2/h4H,2-3H2,1H3.
What are the key properties of 4-sulfanylidenehex-5-en-3-one?
4-sulfanylidenehex-5-en-3-one has a molecular weight of 128.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidenehex-5-en-3-one is sourced from PubChem (CID 123185791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).