4-(difluoromethyl)thiane-4-carbaldehyde

C7H10F2OS — CID 84768141

IUPAC4-(difluoromethyl)thiane-4-carbaldehyde
SMILESO=CC1(C(F)F)CCSCC1
InChIInChI=1S/C7H10F2OS/c8-6(9)7(5-10)1-3-11-4-2-7/h5-6H,1-4H2
InChIKeyASYWGDPCXYHKJA-UHFFFAOYSA-N
MW180.22 g/mol
LogP1.96
Rot. Bonds2

About 4-(difluoromethyl)thiane-4-carbaldehyde

4-(difluoromethyl)thiane-4-carbaldehyde (PubChem CID 84768141) has the molecular formula C7H10F2OS and a molecular weight of 180.22 g/mol. Its IUPAC name is 4-(difluoromethyl)thiane-4-carbaldehyde.

Molecular Properties

Compound Name4-(difluoromethyl)thiane-4-carbaldehyde
PubChem CID84768141
Molecular FormulaC7H10F2OS
Molecular Weight180.22 g/mol
Exact Mass180.04
IUPAC Name4-(difluoromethyl)thiane-4-carbaldehyde
SMILESO=CC1(C(F)F)CCSCC1
InChIInChI=1S/C7H10F2OS/c8-6(9)7(5-10)1-3-11-4-2-7/h5-6H,1-4H2
InChIKeyASYWGDPCXYHKJA-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 51.96
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

1-(difluoromethyl)cyclopentane-1-carbaldehyde
CID 84763056
4-(difluoromethyl)piperidine-4-carbaldehyde
CID 84764567
4-(difluoromethyl)-4-isocyanatothiane
CID 84772664
[4-(difluoromethyl)thian-4-yl]methanol
CID 84768778
4-ethoxythiane-4-carbaldehyde
CID 105435940
4,4-di(propan-2-yl)thiane
CID 21069098
1-(3-methylbutan-2-yl)cyclopropane-1-carbaldehyde
CID 130672670
2-(difluoromethyl)oxirane-2-carbaldehyde
CID 130035124
1-propan-2-ylcycloheptane-1-carbaldehyde
CID 130026144
4-(difluoromethoxymethyl)thian-4-amine
CID 84720898
2-(4-fluorothian-4-yl)propanoic acid
CID 105446135
3-chlorodithiolane-3-carbaldehyde
CID 174389864

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)thiane-4-carbaldehyde?
The IUPAC name of 4-(difluoromethyl)thiane-4-carbaldehyde (CID 84768141) is 4-(difluoromethyl)thiane-4-carbaldehyde.
What is the SMILES notation for 4-(difluoromethyl)thiane-4-carbaldehyde?
The canonical SMILES for 4-(difluoromethyl)thiane-4-carbaldehyde is O=CC1(C(F)F)CCSCC1.
What is the InChIKey of 4-(difluoromethyl)thiane-4-carbaldehyde?
The InChIKey is ASYWGDPCXYHKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2OS/c8-6(9)7(5-10)1-3-11-4-2-7/h5-6H,1-4H2.
What are the key properties of 4-(difluoromethyl)thiane-4-carbaldehyde?
4-(difluoromethyl)thiane-4-carbaldehyde has a molecular weight of 180.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)thiane-4-carbaldehyde is sourced from PubChem (CID 84768141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).