4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide

C14H18FNO2S — CID 116521867

IUPAC4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CCC(COc2ccc(C(N)=S)c(F)c2)O1
InChIInChI=1S/C14H18FNO2S/c1-14(2)6-5-10(18-14)8-17-9-3-4-11(13(16)19)12(15)7-9/h3-4,7,10H,5-6,8H2,1-2H3,(H2,16,19)
InChIKeyWDGJJGQKGPPSDS-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.80
Rot. Bonds4

About 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide

4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide (PubChem CID 116521867) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide
PubChem CID116521867
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CCC(COc2ccc(C(N)=S)c(F)c2)O1
InChIInChI=1S/C14H18FNO2S/c1-14(2)6-5-10(18-14)8-17-9-3-4-11(13(16)19)12(15)7-9/h3-4,7,10H,5-6,8H2,1-2H3,(H2,16,19)
InChIKeyWDGJJGQKGPPSDS-UHFFFAOYSA-N
XLogP2.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluorophenoxy)methyl]-2,2-dimethyloxolane
CID 116524396
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorophenyl]-N-methylethanamine
CID 107716568
(5S)-2,2-dimethyl-5-(phenoxymethyl)oxolane
CID 141293396
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 104889478
[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]methanamine
CID 116520913
(NE)-N-[5-[(5,5-dimethyloxolan-2-yl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684342
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-2,2-dimethyloxolane
CID 102714672
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]propan-1-ol
CID 104889581
[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid
CID 114674517
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 116520718
3-[(5,5-dimethyloxolan-2-yl)methoxy]benzaldehyde
CID 116521944
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane
CID 116522401

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide (CID 116521867) is 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide is CC1(C)CCC(COc2ccc(C(N)=S)c(F)c2)O1.
What is the InChIKey of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide?
The InChIKey is WDGJJGQKGPPSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-14(2)6-5-10(18-14)8-17-9-3-4-11(13(16)19)12(15)7-9/h3-4,7,10H,5-6,8H2,1-2H3,(H2,16,19).
What are the key properties of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide?
4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide has a molecular weight of 283.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 116521867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).