(Z)-2-phenylsulfanylbut-2-enal

C10H10OS — CID 12617824

IUPAC(Z)-2-phenylsulfanylbut-2-enal
SMILESC/C=C(/C=O)Sc1ccccc1
InChIInChI=1S/C10H10OS/c1-2-9(8-11)12-10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
InChIKeyVFZZIOVUWGLIRB-MBXJOHMKSA-N
MW178.26 g/mol
LogP2.88
Rot. Bonds3

About (Z)-2-phenylsulfanylbut-2-enal

(Z)-2-phenylsulfanylbut-2-enal (PubChem CID 12617824) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is (Z)-2-phenylsulfanylbut-2-enal.

Molecular Properties

Compound Name(Z)-2-phenylsulfanylbut-2-enal
PubChem CID12617824
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name(Z)-2-phenylsulfanylbut-2-enal
SMILESC/C=C(/C=O)Sc1ccccc1
InChIInChI=1S/C10H10OS/c1-2-9(8-11)12-10-6-4-3-5-7-10/h2-8H,1H3/b9-2-
InChIKeyVFZZIOVUWGLIRB-MBXJOHMKSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.88
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

penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium
CID 102388926
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene
CID 138750453
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
CID 145144491
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
2-phenylbut-2-enal;hydrate
CID 172778769
1,1-difluoroprop-1-en-2-ylsulfanylbenzene
CID 11194757
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561
ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
CID 142464994
[chloro(phenylsulfanyl)methylidene]-phenyloxidanium
CID 172754833

Frequently Asked Questions

What is the IUPAC name of (Z)-2-phenylsulfanylbut-2-enal?
The IUPAC name of (Z)-2-phenylsulfanylbut-2-enal (CID 12617824) is (Z)-2-phenylsulfanylbut-2-enal.
What is the SMILES notation for (Z)-2-phenylsulfanylbut-2-enal?
The canonical SMILES for (Z)-2-phenylsulfanylbut-2-enal is C/C=C(/C=O)Sc1ccccc1.
What is the InChIKey of (Z)-2-phenylsulfanylbut-2-enal?
The InChIKey is VFZZIOVUWGLIRB-MBXJOHMKSA-N. The full InChI is InChI=1S/C10H10OS/c1-2-9(8-11)12-10-6-4-3-5-7-10/h2-8H,1H3/b9-2-.
What are the key properties of (Z)-2-phenylsulfanylbut-2-enal?
(Z)-2-phenylsulfanylbut-2-enal has a molecular weight of 178.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-phenylsulfanylbut-2-enal is sourced from PubChem (CID 12617824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).