3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal

C9H10OS3 — CID 135084613

IUPAC3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal
SMILESCSC(SC)=C(C=O)c1cccs1
InChIInChI=1S/C9H10OS3/c1-11-9(12-2)7(6-10)8-4-3-5-13-8/h3-6H,1-2H3
InChIKeyCTSLNIJOZOSZFM-UHFFFAOYSA-N
MW230.38 g/mol
LogP3.34
Rot. Bonds4

About 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal

3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal (PubChem CID 135084613) has the molecular formula C9H10OS3 and a molecular weight of 230.38 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal
PubChem CID135084613
Molecular FormulaC9H10OS3
Molecular Weight230.38 g/mol
Exact Mass229.99
IUPAC Name3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal
SMILESCSC(SC)=C(C=O)c1cccs1
InChIInChI=1S/C9H10OS3/c1-11-9(12-2)7(6-10)8-4-3-5-13-8/h3-6H,1-2H3
InChIKeyCTSLNIJOZOSZFM-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enal
CID 119093865
N-formylthiophene-2-carboxamide
CID 2771336
3-chloro-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 142762455
methyl N-tert-butylthiophene-2-carboximidothioate
CID 177486015
formyl thiophene-2-carboxylate
CID 22645353
(Z)-3-thiophen-2-ylbut-2-enal
CID 87836087
(E)-2-thiophen-2-ylbut-2-enedial
CID 12654453
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
azane;formyl thiophene-2-carboxylate
CID 174676100
2-[chloro(thiophen-2-yl)methylidene]butanal
CID 53423304

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal?
The IUPAC name of 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal (CID 135084613) is 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal?
The canonical SMILES for 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal is CSC(SC)=C(C=O)c1cccs1.
What is the InChIKey of 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal?
The InChIKey is CTSLNIJOZOSZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS3/c1-11-9(12-2)7(6-10)8-4-3-5-13-8/h3-6H,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal?
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal has a molecular weight of 230.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal is sourced from PubChem (CID 135084613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).