3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene

C12H16OS — CID 142097110

IUPAC3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene
SMILESC=C/C(=C\OC)C(CC)c1ccsc1
InChIInChI=1S/C12H16OS/c1-4-10(8-13-3)12(5-2)11-6-7-14-9-11/h4,6-9,12H,1,5H2,2-3H3/b10-8+
InChIKeyJOXBXJGUUOIWEZ-CSKARUKUSA-N
MW208.33 g/mol
LogP3.96
Rot. Bonds5

About 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene

3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene (PubChem CID 142097110) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene.

Molecular Properties

Compound Name3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene
PubChem CID142097110
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene
SMILESC=C/C(=C\OC)C(CC)c1ccsc1
InChIInChI=1S/C12H16OS/c1-4-10(8-13-3)12(5-2)11-6-7-14-9-11/h4,6-9,12H,1,5H2,2-3H3/b10-8+
InChIKeyJOXBXJGUUOIWEZ-CSKARUKUSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-thiophen-3-ylbutanoate
CID 12577566
2-methyl-1-thiophen-3-ylbutan-1-ol
CID 65099391
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
2-methoxy-1-thiophen-3-ylpentan-1-ol
CID 116711807
N-ethyl-1-thiophen-3-ylbut-3-en-1-amine
CID 61380819
methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62089111
(1R)-1-thiophen-3-ylpropan-1-amine;hydrochloride
CID 171210593
3-(4,4-dimethylhex-1-en-3-yl)thiophene
CID 146517196
(1S,2R)-1-amino-1-thiophen-3-ylbutan-2-ol
CID 130683153
(4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate
CID 19023761
3-methoxy-1-thiophen-3-ylpropan-1-ol
CID 62608736
3-methyl-2-(1-thiophen-3-ylethylamino)pentan-1-ol
CID 115891676

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene?
The IUPAC name of 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene (CID 142097110) is 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene.
What is the SMILES notation for 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene?
The canonical SMILES for 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene is C=C/C(=C\OC)C(CC)c1ccsc1.
What is the InChIKey of 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene?
The InChIKey is JOXBXJGUUOIWEZ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H16OS/c1-4-10(8-13-3)12(5-2)11-6-7-14-9-11/h4,6-9,12H,1,5H2,2-3H3/b10-8+.
What are the key properties of 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene?
3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene has a molecular weight of 208.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-(methoxymethylidene)hex-5-en-3-yl]thiophene is sourced from PubChem (CID 142097110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).