[(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene

C15H18OS — CID 134267806

IUPAC[(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene
SMILESC=C(/C=C\C(=C)Sc1ccccc1)OC(C)C
InChIInChI=1S/C15H18OS/c1-12(2)16-13(3)10-11-14(4)17-15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3/b11-10-
InChIKeyVYURFQLSGRRJIE-KHPPLWFESA-N
MW246.38 g/mol
LogP4.79
Rot. Bonds6

About [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene

[(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene (PubChem CID 134267806) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene
PubChem CID134267806
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name[(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene
SMILESC=C(/C=C\C(=C)Sc1ccccc1)OC(C)C
InChIInChI=1S/C15H18OS/c1-12(2)16-13(3)10-11-14(4)17-15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3/b11-10-
InChIKeyVYURFQLSGRRJIE-KHPPLWFESA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene?
The IUPAC name of [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene (CID 134267806) is [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene.
What is the SMILES notation for [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene?
The canonical SMILES for [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene is C=C(/C=C\C(=C)Sc1ccccc1)OC(C)C.
What is the InChIKey of [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene?
The InChIKey is VYURFQLSGRRJIE-KHPPLWFESA-N. The full InChI is InChI=1S/C15H18OS/c1-12(2)16-13(3)10-11-14(4)17-15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3/b11-10-.
What are the key properties of [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene?
[(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene has a molecular weight of 246.38 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-5-propan-2-yloxyhexa-1,3,5-trien-2-yl]sulfanylbenzene is sourced from PubChem (CID 134267806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).