(3R)-3-methyl-4-thiophen-2-ylbutan-2-one

C9H12OS — CID 59063213

IUPAC(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
SMILESCC(=O)[C@H](C)Cc1cccs1
InChIInChI=1S/C9H12OS/c1-7(8(2)10)6-9-4-3-5-11-9/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKeyHXHKEKHIUGGSQU-SSDOTTSWSA-N
MW168.26 g/mol
LogP2.52
Rot. Bonds3

About (3R)-3-methyl-4-thiophen-2-ylbutan-2-one

(3R)-3-methyl-4-thiophen-2-ylbutan-2-one (PubChem CID 59063213) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is (3R)-3-methyl-4-thiophen-2-ylbutan-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
PubChem CID59063213
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
SMILESCC(=O)[C@H](C)Cc1cccs1
InChIInChI=1S/C9H12OS/c1-7(8(2)10)6-9-4-3-5-11-9/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKeyHXHKEKHIUGGSQU-SSDOTTSWSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid
CID 160563507
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one
CID 175021470
N-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]acetamide
CID 102673467
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
3-bromo-N-(1-thiophen-2-ylpropan-2-yl)propanamide
CID 82110960
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylpropan-2-yl)propanamide;hydrochloride
CID 119722730
N-[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]acetamide
CID 87362251
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
(2S,4S)-2-cyano-4-methyl-3-oxo-N-propan-2-yl-5-thiophen-2-ylpentanamide
CID 98200944

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-thiophen-2-ylbutan-2-one?
The IUPAC name of (3R)-3-methyl-4-thiophen-2-ylbutan-2-one (CID 59063213) is (3R)-3-methyl-4-thiophen-2-ylbutan-2-one.
What is the SMILES notation for (3R)-3-methyl-4-thiophen-2-ylbutan-2-one?
The canonical SMILES for (3R)-3-methyl-4-thiophen-2-ylbutan-2-one is CC(=O)[C@H](C)Cc1cccs1.
What is the InChIKey of (3R)-3-methyl-4-thiophen-2-ylbutan-2-one?
The InChIKey is HXHKEKHIUGGSQU-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12OS/c1-7(8(2)10)6-9-4-3-5-11-9/h3-5,7H,6H2,1-2H3/t7-/m1/s1.
What are the key properties of (3R)-3-methyl-4-thiophen-2-ylbutan-2-one?
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one has a molecular weight of 168.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-thiophen-2-ylbutan-2-one is sourced from PubChem (CID 59063213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).