3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one

C11H12OS — CID 175021470

IUPAC3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one
SMILESC=C=CC(Cc1cccs1)C(C)=O
InChIInChI=1S/C11H12OS/c1-3-5-10(9(2)12)8-11-6-4-7-13-11/h4-7,10H,1,8H2,2H3
InChIKeyJWQBPEDFSXJFDJ-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.84
Rot. Bonds4

About 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one

3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one (PubChem CID 175021470) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one.

Molecular Properties

Compound Name3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one
PubChem CID175021470
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one
SMILESC=C=CC(Cc1cccs1)C(C)=O
InChIInChI=1S/C11H12OS/c1-3-5-10(9(2)12)8-11-6-4-7-13-11/h4-7,10H,1,8H2,2H3
InChIKeyJWQBPEDFSXJFDJ-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59063213
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ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
5-methyl-1-thiophen-2-ylhex-5-en-2-amine
CID 114474492
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
N-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]acetamide
CID 102673467
2-amino-N-methyl-3-thiophen-2-ylpropanamide
CID 18343482
(E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid
CID 103251846
3-(2-hydroxyethyl)-5-thiophen-2-ylpentan-2-one
CID 103343894

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one?
The IUPAC name of 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one (CID 175021470) is 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one.
What is the SMILES notation for 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one?
The canonical SMILES for 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one is C=C=CC(Cc1cccs1)C(C)=O.
What is the InChIKey of 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one?
The InChIKey is JWQBPEDFSXJFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-3-5-10(9(2)12)8-11-6-4-7-13-11/h4-7,10H,1,8H2,2H3.
What are the key properties of 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one?
3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one has a molecular weight of 192.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethyl)hexa-4,5-dien-2-one is sourced from PubChem (CID 175021470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).