3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal

C12H14O3S — CID 117349350

IUPAC3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
SMILESCSc1c(C(C)CC=O)ccc2c1OCO2
InChIInChI=1S/C12H14O3S/c1-8(5-6-13)9-3-4-10-11(12(9)16-2)15-7-14-10/h3-4,6,8H,5,7H2,1-2H3
InChIKeyABLDPCYBWAGKCB-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.83
Rot. Bonds4

About 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal

3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal (PubChem CID 117349350) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal.

Molecular Properties

Compound Name3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
PubChem CID117349350
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
SMILESCSc1c(C(C)CC=O)ccc2c1OCO2
InChIInChI=1S/C12H14O3S/c1-8(5-6-13)9-3-4-10-11(12(9)16-2)15-7-14-10/h3-4,6,8H,5,7H2,1-2H3
InChIKeyABLDPCYBWAGKCB-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1,3-benzodioxol-4-yl)butanal
CID 117430301
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
3-(6,7-dimethyl-1,3-benzodioxol-4-yl)butanal
CID 117314300
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
3-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)butanal
CID 117324907
3-(6-methoxy-1,3-benzodioxol-5-yl)butanal
CID 117317709
3-(2,3-difluoro-4-methylsulfanylphenyl)butanal
CID 117332602
4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole
CID 121219367
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal?
The IUPAC name of 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal (CID 117349350) is 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal.
What is the SMILES notation for 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal?
The canonical SMILES for 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal is CSc1c(C(C)CC=O)ccc2c1OCO2.
What is the InChIKey of 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal?
The InChIKey is ABLDPCYBWAGKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8(5-6-13)9-3-4-10-11(12(9)16-2)15-7-14-10/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal?
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal has a molecular weight of 238.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal is sourced from PubChem (CID 117349350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).