4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide

C13H16FNO2S — CID 111484978

IUPAC4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCSCC1)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2S/c14-11-3-1-10(2-4-11)12(16)15-9-13(17)5-7-18-8-6-13/h1-4,17H,5-9H2,(H,15,16)
InChIKeyDQZFVVPNYJMFHN-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.81
Rot. Bonds3

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

4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide (PubChem CID 111484978) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
PubChem CID111484978
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCSCC1)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2S/c14-11-3-1-10(2-4-11)12(16)15-9-13(17)5-7-18-8-6-13/h1-4,17H,5-9H2,(H,15,16)
InChIKeyDQZFVVPNYJMFHN-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484723
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
N-[(4-hydroxythian-4-yl)methyl]-1H-indole-6-carboxamide
CID 111484943
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
N-[(4-hydroxythian-4-yl)methyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 96569215
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-4-carboxamide
CID 111597214
N-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]-4-fluorobenzamide;hydrochloride
CID 119742010
2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 71989703
4-bromo-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111445424
4-hydroxy-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123054

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The IUPAC name of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide (CID 111484978) is 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide is O=C(NCC1(O)CCSCC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The InChIKey is DQZFVVPNYJMFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-11-3-1-10(2-4-11)12(16)15-9-13(17)5-7-18-8-6-13/h1-4,17H,5-9H2,(H,15,16).
What are the key properties of 4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide?
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide has a molecular weight of 269.34 g/mol, XLogP of 1.81, 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]benzamide is sourced from PubChem (CID 111484978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).