3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide

C16H22FNO2S — CID 106123655

IUPAC3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide
SMILESO=C(CCSc1ccc(F)cc1)NCC1CCC(O)CC1
InChIInChI=1S/C16H22FNO2S/c17-13-3-7-15(8-4-13)21-10-9-16(20)18-11-12-1-5-14(19)6-2-12/h3-4,7-8,12,14,19H,1-2,5-6,9-11H2,(H,18,20)
InChIKeyYVBIGFGHNQLXPJ-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.98
Rot. Bonds6

About 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide

3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide (PubChem CID 106123655) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide
PubChem CID106123655
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide
SMILESO=C(CCSc1ccc(F)cc1)NCC1CCC(O)CC1
InChIInChI=1S/C16H22FNO2S/c17-13-3-7-15(8-4-13)21-10-9-16(20)18-11-12-1-5-14(19)6-2-12/h3-4,7-8,12,14,19H,1-2,5-6,9-11H2,(H,18,20)
InChIKeyYVBIGFGHNQLXPJ-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-hydroxycyclohexyl)methyl]-3-phenylsulfanylpropanamide
CID 106121354
2-(4-fluorophenyl)sulfanyl-N-[(3-hydroxycyclopentyl)methyl]acetamide
CID 103279828
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
2-(4-fluorophenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106122071
N-(2-aminoethyl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 119384723
4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529800
3-(4-fluorophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 33066011
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 26796353
3-(2-fluorophenoxy)-N-[(3-hydroxycyclopentyl)methyl]propanamide
CID 103280030
N-[(4-hydroxycyclohexyl)methyl]-3-sulfanylpropanamide
CID 106137800
3-(4-fluorophenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119453174
3-(4-fluorophenyl)sulfanyl-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935418

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide (CID 106123655) is 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide is O=C(CCSc1ccc(F)cc1)NCC1CCC(O)CC1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide?
The InChIKey is YVBIGFGHNQLXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-13-3-7-15(8-4-13)21-10-9-16(20)18-11-12-1-5-14(19)6-2-12/h3-4,7-8,12,14,19H,1-2,5-6,9-11H2,(H,18,20).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide?
3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide has a molecular weight of 311.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide is sourced from PubChem (CID 106123655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).