4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde

C12H15FO3S — CID 12063238

IUPAC4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde
SMILESCOc1cc(SCCCF)c(OC)cc1C=O
InChIInChI=1S/C12H15FO3S/c1-15-10-7-12(17-5-3-4-13)11(16-2)6-9(10)8-14/h6-8H,3-5H2,1-2H3
InChIKeyCVLVLPRBPHJADD-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.97
Rot. Bonds7

About 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde

4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde (PubChem CID 12063238) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde
PubChem CID12063238
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde
SMILESCOc1cc(SCCCF)c(OC)cc1C=O
InChIInChI=1S/C12H15FO3S/c1-15-10-7-12(17-5-3-4-13)11(16-2)6-9(10)8-14/h6-8H,3-5H2,1-2H3
InChIKeyCVLVLPRBPHJADD-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethoxy-4-pentylsulfanylbenzaldehyde
CID 11818038
2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 44719533
4-(fluoromethyl)-2,5-dimethoxybenzaldehyde
CID 84668094
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
6-(6-fluorohexoxy)-4-methoxypyridine-3-carbaldehyde
CID 149111121
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene
CID 71377951
2,5-dimethoxy-6-pentylpyridine-3-carbaldehyde
CID 169246548
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde?
The IUPAC name of 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde (CID 12063238) is 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde is COc1cc(SCCCF)c(OC)cc1C=O.
What is the InChIKey of 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde?
The InChIKey is CVLVLPRBPHJADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-15-10-7-12(17-5-3-4-13)11(16-2)6-9(10)8-14/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde?
4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde has a molecular weight of 258.31 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropylsulfanyl)-2,5-dimethoxybenzaldehyde is sourced from PubChem (CID 12063238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).