[(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene

C18H22OS — CID 134921286

IUPAC[(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene
SMILESC=C(C)[C@H]1CC(C)=C/C(=C(\OC)Sc2ccccc2)C1
InChIInChI=1S/C18H22OS/c1-13(2)15-10-14(3)11-16(12-15)18(19-4)20-17-8-6-5-7-9-17/h5-9,11,15H,1,10,12H2,2-4H3/b18-16-/t15-/m0/s1
InChIKeyVZUUAPGHKUCXLK-ROAZCBAYSA-N
MW286.44 g/mol
LogP5.57
Rot. Bonds4

About [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene

[(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene (PubChem CID 134921286) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene
PubChem CID134921286
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name[(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene
SMILESC=C(C)[C@H]1CC(C)=C/C(=C(\OC)Sc2ccccc2)C1
InChIInChI=1S/C18H22OS/c1-13(2)15-10-14(3)11-16(12-15)18(19-4)20-17-8-6-5-7-9-17/h5-9,11,15H,1,10,12H2,2-4H3/b18-16-/t15-/m0/s1
InChIKeyVZUUAPGHKUCXLK-ROAZCBAYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene?
The IUPAC name of [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene (CID 134921286) is [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene.
What is the SMILES notation for [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene?
The canonical SMILES for [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene is C=C(C)[C@H]1CC(C)=C/C(=C(\OC)Sc2ccccc2)C1.
What is the InChIKey of [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene?
The InChIKey is VZUUAPGHKUCXLK-ROAZCBAYSA-N. The full InChI is InChI=1S/C18H22OS/c1-13(2)15-10-14(3)11-16(12-15)18(19-4)20-17-8-6-5-7-9-17/h5-9,11,15H,1,10,12H2,2-4H3/b18-16-/t15-/m0/s1.
What are the key properties of [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene?
[(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene has a molecular weight of 286.44 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-methoxy-[(5S)-3-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]methyl]sulfanylbenzene is sourced from PubChem (CID 134921286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).