1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one

C16H18O2S — CID 50930721

IUPAC1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc(C(O)c2ccccc2)s1
InChIInChI=1S/C16H18O2S/c1-2-3-9-13(17)14-10-11-15(19-14)16(18)12-7-5-4-6-8-12/h4-8,10-11,16,18H,2-3,9H2,1H3
InChIKeyBRFODCUBJLQSEL-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.20
Rot. Bonds6

About 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one

1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one (PubChem CID 50930721) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one
PubChem CID50930721
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one
SMILESCCCCC(=O)c1ccc(C(O)c2ccccc2)s1
InChIInChI=1S/C16H18O2S/c1-2-3-9-13(17)14-10-11-15(19-14)16(18)12-7-5-4-6-8-12/h4-8,10-11,16,18H,2-3,9H2,1H3
InChIKeyBRFODCUBJLQSEL-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tiaprofenic Acid
CID 5468
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
5-(1,1'-Biphenyl-4-yl)thiophene-2-carboxylic acid
CID 7130760
4,4,4-Trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one
CID 2832877
2-(5-Benzoylthiophen-2-yl)acetic acid
CID 3751763
2-(Hydroxymethyl)benzo[1,2-b:5,4-b']bisthiophene-4,8-dione
CID 375903
Benzo[1,5-b']dithiophene-4,8-dione, 2-(1-hydroxyethyl)-
CID 388024
Benzo[1,4-b']dithiophene-4,8-dione, 2-(1-hydroxyethyl)-
CID 391375
2-(5-Methylthiophene-2-carbonyl)benzoic acid
CID 3803726

Frequently Asked Questions

What is the IUPAC name of 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one?
The IUPAC name of 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one (CID 50930721) is 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one.
What is the SMILES notation for 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one?
The canonical SMILES for 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one is CCCCC(=O)c1ccc(C(O)c2ccccc2)s1.
What is the InChIKey of 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one?
The InChIKey is BRFODCUBJLQSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-2-3-9-13(17)14-10-11-15(19-14)16(18)12-7-5-4-6-8-12/h4-8,10-11,16,18H,2-3,9H2,1H3.
What are the key properties of 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one?
1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one has a molecular weight of 274.38 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]pentan-1-one is sourced from PubChem (CID 50930721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).