(E)-2-methyl-4-phenylsulfanylbut-2-enal

C11H12OS — CID 11264002

IUPAC(E)-2-methyl-4-phenylsulfanylbut-2-enal
SMILESC/C(C=O)=C\CSc1ccccc1
InChIInChI=1S/C11H12OS/c1-10(9-12)7-8-13-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/b10-7+
InChIKeyHFKHOBCOXSTNCO-JXMROGBWSA-N
MW192.28 g/mol
LogP2.92
Rot. Bonds4

About (E)-2-methyl-4-phenylsulfanylbut-2-enal

(E)-2-methyl-4-phenylsulfanylbut-2-enal (PubChem CID 11264002) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is (E)-2-methyl-4-phenylsulfanylbut-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-4-phenylsulfanylbut-2-enal
PubChem CID11264002
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name(E)-2-methyl-4-phenylsulfanylbut-2-enal
SMILESC/C(C=O)=C\CSc1ccccc1
InChIInChI=1S/C11H12OS/c1-10(9-12)7-8-13-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/b10-7+
InChIKeyHFKHOBCOXSTNCO-JXMROGBWSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-phenylsulfanylpent-3-en-2-one
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2-methyl-4-(3-methyl-4-oxobut-2-enyl)sulfanylbut-2-enal
CID 57077707
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160
[(Z)-3,5,5-trichloropent-2-enyl]sulfanylbenzene
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[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene
CID 59671970
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
methyl (Z,6S)-7-methyl-3-oxo-9-phenylsulfanyl-6-prop-1-en-2-ylnon-7-enoate
CID 10871706
(E)-2-methyl-5-naphthalen-2-ylpent-2-enal
CID 10704370
[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene
CID 131977515
2,2-dimethyl-3-phenylsulfanylpropanal
CID 15645098
[(Z)-3-chloroprop-2-enyl]sulfanylbenzene
CID 6092909

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-phenylsulfanylbut-2-enal?
The IUPAC name of (E)-2-methyl-4-phenylsulfanylbut-2-enal (CID 11264002) is (E)-2-methyl-4-phenylsulfanylbut-2-enal.
What is the SMILES notation for (E)-2-methyl-4-phenylsulfanylbut-2-enal?
The canonical SMILES for (E)-2-methyl-4-phenylsulfanylbut-2-enal is C/C(C=O)=C\CSc1ccccc1.
What is the InChIKey of (E)-2-methyl-4-phenylsulfanylbut-2-enal?
The InChIKey is HFKHOBCOXSTNCO-JXMROGBWSA-N. The full InChI is InChI=1S/C11H12OS/c1-10(9-12)7-8-13-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/b10-7+.
What are the key properties of (E)-2-methyl-4-phenylsulfanylbut-2-enal?
(E)-2-methyl-4-phenylsulfanylbut-2-enal has a molecular weight of 192.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-phenylsulfanylbut-2-enal is sourced from PubChem (CID 11264002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).