4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide

C14H18FNO2S — CID 111484729

IUPAC4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2(O)CCSCC2)ccc1F
InChIInChI=1S/C14H18FNO2S/c1-10-8-11(2-3-12(10)15)13(17)16-9-14(18)4-6-19-7-5-14/h2-3,8,18H,4-7,9H2,1H3,(H,16,17)
InChIKeyAZQRXMJHJSPNEG-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.12
Rot. Bonds3

About 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide

4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide (PubChem CID 111484729) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
PubChem CID111484729
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2(O)CCSCC2)ccc1F
InChIInChI=1S/C14H18FNO2S/c1-10-8-11(2-3-12(10)15)13(17)16-9-14(18)4-6-19-7-5-14/h2-3,8,18H,4-7,9H2,1H3,(H,16,17)
InChIKeyAZQRXMJHJSPNEG-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
CID 115455995
N-[[1-(chloromethyl)cyclopentyl]methyl]-4-fluoro-3-methylbenzamide
CID 113294723
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484723
4-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzamide
CID 115701270
3,4-difluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65119123
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide?
The IUPAC name of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide (CID 111484729) is 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide?
The canonical SMILES for 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide is Cc1cc(C(=O)NCC2(O)CCSCC2)ccc1F.
What is the InChIKey of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide?
The InChIKey is AZQRXMJHJSPNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-10-8-11(2-3-12(10)15)13(17)16-9-14(18)4-6-19-7-5-14/h2-3,8,18H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide?
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide has a molecular weight of 283.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide is sourced from PubChem (CID 111484729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).