3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde

C12H13FOS — CID 84725533

IUPAC3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde
SMILESO=Cc1cccc(CC2(F)CCSC2)c1
InChIInChI=1S/C12H13FOS/c13-12(4-5-15-9-12)7-10-2-1-3-11(6-10)8-14/h1-3,6,8H,4-5,7,9H2
InChIKeyMNIMQNFCOCSTPD-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.89
Rot. Bonds3

About 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde

3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde (PubChem CID 84725533) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde
PubChem CID84725533
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde
SMILESO=Cc1cccc(CC2(F)CCSC2)c1
InChIInChI=1S/C12H13FOS/c13-12(4-5-15-9-12)7-10-2-1-3-11(6-10)8-14/h1-3,6,8H,4-5,7,9H2
InChIKeyMNIMQNFCOCSTPD-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorothiolan-3-yl)benzaldehyde
CID 84723187
4-benzyl-4-fluorothiane
CID 84723196
3-(2-oxoethyl)benzaldehyde
CID 54321672
4-[(1-fluorocyclopentyl)methyl]benzaldehyde
CID 84722284
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
1-fluoro-3-[(1-fluorocyclopropyl)methyl]benzene
CID 84717270
3-[(1-fluorocyclobutyl)methyl]phenol
CID 84718365
3-[[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]methyl]benzaldehyde
CID 144605377
2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid
CID 84725013
3-(methylaminomethyl)benzaldehyde
CID 20724862
3-prop-2-ynylbenzaldehyde
CID 55262963

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde?
The IUPAC name of 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde (CID 84725533) is 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde.
What is the SMILES notation for 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde?
The canonical SMILES for 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde is O=Cc1cccc(CC2(F)CCSC2)c1.
What is the InChIKey of 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde?
The InChIKey is MNIMQNFCOCSTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FOS/c13-12(4-5-15-9-12)7-10-2-1-3-11(6-10)8-14/h1-3,6,8H,4-5,7,9H2.
What are the key properties of 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde?
3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorothiolan-3-yl)methyl]benzaldehyde is sourced from PubChem (CID 84725533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).