2-(3,4-dihydro-2H-chromen-6-yl)propanethial

C12H14OS — CID 123536385

IUPAC2-(3,4-dihydro-2H-chromen-6-yl)propanethial
SMILESCC(C=S)c1ccc2c(c1)CCCO2
InChIInChI=1S/C12H14OS/c1-9(8-14)10-4-5-12-11(7-10)3-2-6-13-12/h4-5,7-9H,2-3,6H2,1H3
InChIKeyCVOGBWODQNBJFE-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.11
Rot. Bonds2

About 2-(3,4-dihydro-2H-chromen-6-yl)propanethial

2-(3,4-dihydro-2H-chromen-6-yl)propanethial (PubChem CID 123536385) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yl)propanethial.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-yl)propanethial
PubChem CID123536385
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-(3,4-dihydro-2H-chromen-6-yl)propanethial
SMILESCC(C=S)c1ccc2c(c1)CCCO2
InChIInChI=1S/C12H14OS/c1-9(8-14)10-4-5-12-11(7-10)3-2-6-13-12/h4-5,7-9H,2-3,6H2,1H3
InChIKeyCVOGBWODQNBJFE-UHFFFAOYSA-N
XLogP3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-2H-chromen-6-yl-(4-propan-2-ylphenyl)methanol
CID 61083091
1-(3,4-dihydro-2H-chromen-6-yl)-1-methoxy-N,N-dimethylmethanamine
CID 116914506
6-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-chromene
CID 55199306
N-[3,4-dihydro-2H-chromen-6-yl-(4-iodophenyl)methyl]ethanamine
CID 61027766
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
CID 116964483
1-(3,5-dibromophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
CID 107979805
1-(3,4-dihydro-2H-chromen-6-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 61027887
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]propan-1-amine
CID 61027484
6-[1-(3-ethyl-4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene
CID 145129554
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)-2-methylpropan-1-ol
CID 82242253
6-(4-pentan-3-ylphenyl)-3,4-dihydro-2H-chromene
CID 126760659

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)propanethial?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)propanethial (CID 123536385) is 2-(3,4-dihydro-2H-chromen-6-yl)propanethial.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yl)propanethial?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yl)propanethial is CC(C=S)c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yl)propanethial?
The InChIKey is CVOGBWODQNBJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-9(8-14)10-4-5-12-11(7-10)3-2-6-13-12/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yl)propanethial?
2-(3,4-dihydro-2H-chromen-6-yl)propanethial has a molecular weight of 206.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-yl)propanethial is sourced from PubChem (CID 123536385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).