5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde

C11H8O2S — CID 169486823

IUPAC5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C#CCS)cc(C=O)c1
InChIInChI=1S/C11H8O2S/c12-7-10-4-9(2-1-3-14)5-11(6-10)8-13/h4-8,14H,3H2
InChIKeyJWSUIYKLBGNTHU-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.59
Rot. Bonds2

About 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde

5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde (PubChem CID 169486823) has the molecular formula C11H8O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde
PubChem CID169486823
Molecular FormulaC11H8O2S
Molecular Weight204.25 g/mol
Exact Mass204.02
IUPAC Name5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C#CCS)cc(C=O)c1
InChIInChI=1S/C11H8O2S/c12-7-10-4-9(2-1-3-14)5-11(6-10)8-13/h4-8,14H,3H2
InChIKeyJWSUIYKLBGNTHU-UHFFFAOYSA-N
XLogP1.59
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
CID 170468009
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
3-fluoro-5-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484936
3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
CID 58369566
3-chloro-5-(4-chlorobut-1-ynyl)benzaldehyde
CID 170467663
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372
4-(3-formyl-5-methylphenyl)but-3-ynamide
CID 170472962
3,5-bis(2-trimethylsilylethynyl)benzaldehyde
CID 10469998
4-methyl-5-(3-sulfanylprop-1-ynyl)thiophene-2-carbaldehyde
CID 169486122
3-(4-ethynylphenyl)prop-2-yne-1-thiol
CID 169486079
3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
CID 169487054
3-(3-sulfanylprop-1-ynyl)benzohydrazide
CID 169486919

Frequently Asked Questions

What is the IUPAC name of 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde (CID 169486823) is 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde is O=Cc1cc(C#CCS)cc(C=O)c1.
What is the InChIKey of 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde?
The InChIKey is JWSUIYKLBGNTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2S/c12-7-10-4-9(2-1-3-14)5-11(6-10)8-13/h4-8,14H,3H2.
What are the key properties of 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde?
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde has a molecular weight of 204.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 169486823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).