ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene

C13H18S — CID 164530728

IUPACethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene
SMILESC=C/C=C\C(=C)c1ccc(C)s1.CC
InChIInChI=1S/C11H12S.C2H6/c1-4-5-6-9(2)11-8-7-10(3)12-11;1-2/h4-8H,1-2H2,3H3;1-2H3/b6-5-;
InChIKeyDGXXQYDDRBFFED-YSMBQZINSA-N
MW206.35 g/mol
LogP4.84
Rot. Bonds3

About ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene

ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene (PubChem CID 164530728) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene.

Molecular Properties

Compound Nameethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene
PubChem CID164530728
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Nameethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene
SMILESC=C/C=C\C(=C)c1ccc(C)s1.CC
InChIInChI=1S/C11H12S.C2H6/c1-4-5-6-9(2)11-8-7-10(3)12-11;1-2/h4-8H,1-2H2,3H3;1-2H3/b6-5-;
InChIKeyDGXXQYDDRBFFED-YSMBQZINSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methylthiophene
CID 89097049
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-methylthiophene
CID 142216426
ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylbenzene
CID 143170529
2-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methylthiophene
CID 130391131
(1Z)-1-(5-methylthiophen-2-yl)buta-1,3-diene-1-thiol
CID 142100877
ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160
ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
CID 142253837
2-(1-cyclopropylethenyl)-5-methylthiophene
CID 174334500
ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
CID 143259588
2-[(E)-1,2-difluoro-2-(5-methylthiophen-2-yl)ethenyl]-5-methylthiophene
CID 10912143
2-[(E)-1,2-difluoroethenyl]-5-methylthiophene
CID 15970252
5-methyl-N-prop-2-enylthiophene-2-carboxamide
CID 60636458

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene?
The IUPAC name of ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene (CID 164530728) is ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene.
What is the SMILES notation for ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene?
The canonical SMILES for ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene is C=C/C=C\C(=C)c1ccc(C)s1.CC.
What is the InChIKey of ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene?
The InChIKey is DGXXQYDDRBFFED-YSMBQZINSA-N. The full InChI is InChI=1S/C11H12S.C2H6/c1-4-5-6-9(2)11-8-7-10(3)12-11;1-2/h4-8H,1-2H2,3H3;1-2H3/b6-5-;.
What are the key properties of ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene?
ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene has a molecular weight of 206.35 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3Z)-hexa-1,3,5-trien-2-yl]-5-methylthiophene is sourced from PubChem (CID 164530728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).