ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene

C22H31FS — CID 142916039

IUPACethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene
SMILESC=C(/C=C\C(=C/C)SC)C1=CCCC1.CC.Cc1ccc(F)cc1
InChIInChI=1S/C13H18S.C7H7F.C2H6/c1-4-13(14-3)10-9-11(2)12-7-5-6-8-12;1-6-2-4-7(8)5-3-6;1-2/h4,7,9-10H,2,5-6,8H2,1,3H3;2-5H,1H3;1-2H3/b10-9-,13-4+;;
InChIKeyLJPQAURXNOQAJW-GGTIKDHGSA-N
MW346.56 g/mol
LogP7.64
Rot. Bonds4

About ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene

ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene (PubChem CID 142916039) has the molecular formula C22H31FS and a molecular weight of 346.56 g/mol. Its IUPAC name is ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene.

Molecular Properties

Compound Nameethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene
PubChem CID142916039
Molecular FormulaC22H31FS
Molecular Weight346.56 g/mol
Exact Mass346.21
IUPAC Nameethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene
SMILESC=C(/C=C\C(=C/C)SC)C1=CCCC1.CC.Cc1ccc(F)cc1
InChIInChI=1S/C13H18S.C7H7F.C2H6/c1-4-13(14-3)10-9-11(2)12-7-5-6-8-12;1-6-2-4-7(8)5-3-6;1-2/h4,7,9-10H,2,5-6,8H2,1,3H3;2-5H,1H3;1-2H3/b10-9-,13-4+;;
InChIKeyLJPQAURXNOQAJW-GGTIKDHGSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene?
The IUPAC name of ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene (CID 142916039) is ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene.
What is the SMILES notation for ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene?
The canonical SMILES for ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene is C=C(/C=C\C(=C/C)SC)C1=CCCC1.CC.Cc1ccc(F)cc1.
What is the InChIKey of ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene?
The InChIKey is LJPQAURXNOQAJW-GGTIKDHGSA-N. The full InChI is InChI=1S/C13H18S.C7H7F.C2H6/c1-4-13(14-3)10-9-11(2)12-7-5-6-8-12;1-6-2-4-7(8)5-3-6;1-2/h4,7,9-10H,2,5-6,8H2,1,3H3;2-5H,1H3;1-2H3/b10-9-,13-4+;;.
What are the key properties of ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene?
ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene has a molecular weight of 346.56 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-4-methylbenzene;1-[(3Z,5E)-5-methylsulfanylhepta-1,3,5-trien-2-yl]cyclopentene is sourced from PubChem (CID 142916039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).