(1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol

C16H20OS — CID 146671697

IUPAC(1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol
SMILESC=Cc1c(/C=C\C)oc(/C=C(/S)C/C=C\C)c1C
InChIInChI=1S/C16H20OS/c1-5-8-10-13(18)11-16-12(4)14(7-3)15(17-16)9-6-2/h5-9,11,18H,3,10H2,1-2,4H3/b8-5-,9-6-,13-11+
InChIKeyUPRORXOBMHREEO-ZVTARGMXSA-N
MW260.40 g/mol
LogP5.50
Rot. Bonds5

About (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol

(1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol (PubChem CID 146671697) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol.

Molecular Properties

Compound Name(1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol
PubChem CID146671697
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name(1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol
SMILESC=Cc1c(/C=C\C)oc(/C=C(/S)C/C=C\C)c1C
InChIInChI=1S/C16H20OS/c1-5-8-10-13(18)11-16-12(4)14(7-3)15(17-16)9-6-2/h5-9,11,18H,3,10H2,1-2,4H3/b8-5-,9-6-,13-11+
InChIKeyUPRORXOBMHREEO-ZVTARGMXSA-N
XLogP5.50
TPSA13.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol?
The IUPAC name of (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol (CID 146671697) is (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol.
What is the SMILES notation for (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol?
The canonical SMILES for (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol is C=Cc1c(/C=C\C)oc(/C=C(/S)C/C=C\C)c1C.
What is the InChIKey of (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol?
The InChIKey is UPRORXOBMHREEO-ZVTARGMXSA-N. The full InChI is InChI=1S/C16H20OS/c1-5-8-10-13(18)11-16-12(4)14(7-3)15(17-16)9-6-2/h5-9,11,18H,3,10H2,1-2,4H3/b8-5-,9-6-,13-11+.
What are the key properties of (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol?
(1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol has a molecular weight of 260.40 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-1-[4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]furan-2-yl]hexa-1,4-diene-2-thiol is sourced from PubChem (CID 146671697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).