4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde

C12H14OS — CID 170478224

IUPAC4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde
SMILESCc1ccc(C=O)c(C=CCCS)c1
InChIInChI=1S/C12H14OS/c1-10-5-6-12(9-13)11(8-10)4-2-3-7-14/h2,4-6,8-9,14H,3,7H2,1H3
InChIKeyWVPOJLITXHBBOA-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.14
Rot. Bonds4

About 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde

4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde (PubChem CID 170478224) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde.

Molecular Properties

Compound Name4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde
PubChem CID170478224
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde
SMILESCc1ccc(C=O)c(C=CCCS)c1
InChIInChI=1S/C12H14OS/c1-10-5-6-12(9-13)11(8-10)4-2-3-7-14/h2,4-6,8-9,14H,3,7H2,1H3
InChIKeyWVPOJLITXHBBOA-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170495666
4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol
CID 170479367
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
4-(2-formyl-4-methylphenyl)but-3-enenitrile
CID 170799586
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478897
2-iodyl-4-methylbenzaldehyde
CID 172555476
4-methoxy-2-(3-sulfanylprop-1-enyl)benzaldehyde
CID 169455417
2-ethyl-4-methylbenzaldehyde
CID 58929233

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde?
The IUPAC name of 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde (CID 170478224) is 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde.
What is the SMILES notation for 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde?
The canonical SMILES for 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde is Cc1ccc(C=O)c(C=CCCS)c1.
What is the InChIKey of 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde?
The InChIKey is WVPOJLITXHBBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-10-5-6-12(9-13)11(8-10)4-2-3-7-14/h2,4-6,8-9,14H,3,7H2,1H3.
What are the key properties of 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde?
4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde has a molecular weight of 206.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde is sourced from PubChem (CID 170478224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).