3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide

C14H18BrNO2S — CID 111597105

IUPAC3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
SMILESO=C(CCc1cccc(Br)c1)NCC1(O)CCSC1
InChIInChI=1S/C14H18BrNO2S/c15-12-3-1-2-11(8-12)4-5-13(17)16-9-14(18)6-7-19-10-14/h1-3,8,18H,4-7,9-10H2,(H,16,17)
InChIKeyAOFZSVHWJCMYKF-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.37
Rot. Bonds5

About 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide

3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide (PubChem CID 111597105) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
PubChem CID111597105
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
SMILESO=C(CCc1cccc(Br)c1)NCC1(O)CCSC1
InChIInChI=1S/C14H18BrNO2S/c15-12-3-1-2-11(8-12)4-5-13(17)16-9-14(18)6-7-19-10-14/h1-3,8,18H,4-7,9-10H2,(H,16,17)
InChIKeyAOFZSVHWJCMYKF-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79038684
N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
CID 111484634
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-(3-bromophenyl)propanamide
CID 115271382
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
3-(3-bromophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717586
3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111596950
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
3-(3-bromophenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide
CID 120891255

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide?
The IUPAC name of 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide (CID 111597105) is 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide is O=C(CCc1cccc(Br)c1)NCC1(O)CCSC1.
What is the InChIKey of 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide?
The InChIKey is AOFZSVHWJCMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-12-3-1-2-11(8-12)4-5-13(17)16-9-14(18)6-7-19-10-14/h1-3,8,18H,4-7,9-10H2,(H,16,17).
What are the key properties of 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide?
3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide has a molecular weight of 344.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide is sourced from PubChem (CID 111597105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).