2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde

C9H12F2OS — CID 164659814

IUPAC2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde
SMILESO=CC1(CC2CC2(F)F)CCCS1
InChIInChI=1S/C9H12F2OS/c10-9(11)5-7(9)4-8(6-12)2-1-3-13-8/h6-7H,1-5H2
InChIKeyQSHRQFGPXVSZRB-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.50
Rot. Bonds3

About 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde

2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde (PubChem CID 164659814) has the molecular formula C9H12F2OS and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde
PubChem CID164659814
Molecular FormulaC9H12F2OS
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde
SMILESO=CC1(CC2CC2(F)F)CCCS1
InChIInChI=1S/C9H12F2OS/c10-9(11)5-7(9)4-8(6-12)2-1-3-13-8/h6-7H,1-5H2
InChIKeyQSHRQFGPXVSZRB-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.50
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

2-(3-chloropropyl)thiolane-2-carbaldehyde
CID 131231202
2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde
CID 131071698
(2R)-2-methylthiolane-2-carbaldehyde
CID 124596939
2-(2,2-difluorocyclopropyl)acetyl chloride
CID 14458504
3-(2,2-difluorocyclopropyl)-2-hydroxypropanal
CID 170900342
N-[(2,2-difluorocyclopentyl)methyl]formamide
CID 130921420
1-[(3,3-difluorocyclobutyl)methyl]cyclohexane-1-carbaldehyde
CID 130689903
1-[(3,3-difluorocyclobutyl)methyl]cyclopropane-1-carbaldehyde
CID 130721030
(2,2-difluorocyclopropyl)methanesulfonyl chloride
CID 55279478
N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine
CID 170967540
2-(2,2,3,3-tetrafluorocyclobutyl)acetaldehyde
CID 168979640
2-(3-methylbutan-2-yl)thiolane-2-carbaldehyde
CID 130712482

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde?
The IUPAC name of 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde (CID 164659814) is 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde.
What is the SMILES notation for 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde?
The canonical SMILES for 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde is O=CC1(CC2CC2(F)F)CCCS1.
What is the InChIKey of 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde?
The InChIKey is QSHRQFGPXVSZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2OS/c10-9(11)5-7(9)4-8(6-12)2-1-3-13-8/h6-7H,1-5H2.
What are the key properties of 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde?
2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde has a molecular weight of 206.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopropyl)methyl]thiolane-2-carbaldehyde is sourced from PubChem (CID 164659814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).