4-(furan-2-yl)but-3-ene-2-thione

C8H8OS — CID 170923429

IUPAC4-(furan-2-yl)but-3-ene-2-thione
SMILESCC(=S)C=Cc1ccco1
InChIInChI=1S/C8H8OS/c1-7(10)4-5-8-3-2-6-9-8/h2-6H,1H3
InChIKeyKLNIALPCHKBHPX-UHFFFAOYSA-N
MW152.22 g/mol
LogP2.68
Rot. Bonds2

About 4-(furan-2-yl)but-3-ene-2-thione

4-(furan-2-yl)but-3-ene-2-thione (PubChem CID 170923429) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 4-(furan-2-yl)but-3-ene-2-thione.

Molecular Properties

Compound Name4-(furan-2-yl)but-3-ene-2-thione
PubChem CID170923429
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name4-(furan-2-yl)but-3-ene-2-thione
SMILESCC(=S)C=Cc1ccco1
InChIInChI=1S/C8H8OS/c1-7(10)4-5-8-3-2-6-9-8/h2-6H,1H3
InChIKeyKLNIALPCHKBHPX-UHFFFAOYSA-N
XLogP2.68
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

N-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]hydroxylamine
CID 6926110
CID 59090942
CID 59090942
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945
N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
CID 2830723
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one
CID 102297621
CID 20843414
CID 20843414
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
4-(furan-2-yl)-2-methylbut-3-en-2-ol
CID 71370744
(E)-2-(furan-2-yl)ethenethiol
CID 87339498

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)but-3-ene-2-thione?
The IUPAC name of 4-(furan-2-yl)but-3-ene-2-thione (CID 170923429) is 4-(furan-2-yl)but-3-ene-2-thione.
What is the SMILES notation for 4-(furan-2-yl)but-3-ene-2-thione?
The canonical SMILES for 4-(furan-2-yl)but-3-ene-2-thione is CC(=S)C=Cc1ccco1.
What is the InChIKey of 4-(furan-2-yl)but-3-ene-2-thione?
The InChIKey is KLNIALPCHKBHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-7(10)4-5-8-3-2-6-9-8/h2-6H,1H3.
What are the key properties of 4-(furan-2-yl)but-3-ene-2-thione?
4-(furan-2-yl)but-3-ene-2-thione has a molecular weight of 152.22 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)but-3-ene-2-thione is sourced from PubChem (CID 170923429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).