(E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal

C9H10O2S — CID 6428931

IUPAC(E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal
SMILESCSC/C(C=O)=C/c1ccoc1
InChIInChI=1S/C9H10O2S/c1-12-7-9(5-10)4-8-2-3-11-6-8/h2-6H,7H2,1H3/b9-4+
InChIKeyZHAZDGZQQKMJBO-RUDMXATFSA-N
MW182.24 g/mol
LogP2.22
Rot. Bonds4

About (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal

(E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal (PubChem CID 6428931) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal
PubChem CID6428931
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal
SMILESCSC/C(C=O)=C/c1ccoc1
InChIInChI=1S/C9H10O2S/c1-12-7-9(5-10)4-8-2-3-11-6-8/h2-6H,7H2,1H3/b9-4+
InChIKeyZHAZDGZQQKMJBO-RUDMXATFSA-N
XLogP2.22
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal?
The IUPAC name of (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal (CID 6428931) is (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal.
What is the SMILES notation for (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal?
The canonical SMILES for (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal is CSC/C(C=O)=C/c1ccoc1.
What is the InChIKey of (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal?
The InChIKey is ZHAZDGZQQKMJBO-RUDMXATFSA-N. The full InChI is InChI=1S/C9H10O2S/c1-12-7-9(5-10)4-8-2-3-11-6-8/h2-6H,7H2,1H3/b9-4+.
What are the key properties of (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal?
(E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal has a molecular weight of 182.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-3-yl)-2-(methylsulfanylmethyl)prop-2-enal is sourced from PubChem (CID 6428931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).