1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene

C18H24OS — CID 15507835

IUPAC1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene
SMILESC=C/C=C/C[C@@]1(OC)CCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C18H24OS/c1-4-5-6-13-18(19-3)14-7-8-17(18)20-16-11-9-15(2)10-12-16/h4-6,9-12,17H,1,7-8,13-14H2,2-3H3/b6-5+/t17-,18+/m0/s1
InChIKeySJNQPRPIOVUIJG-HQYUYXFKSA-N
MW288.46 g/mol
LogP5.16
Rot. Bonds6

About 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene

1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene (PubChem CID 15507835) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene
PubChem CID15507835
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene
SMILESC=C/C=C/C[C@@]1(OC)CCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C18H24OS/c1-4-5-6-13-18(19-3)14-7-8-17(18)20-16-11-9-15(2)10-12-16/h4-6,9-12,17H,1,7-8,13-14H2,2-3H3/b6-5+/t17-,18+/m0/s1
InChIKeySJNQPRPIOVUIJG-HQYUYXFKSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene (CID 15507835) is 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene is C=C/C=C/C[C@@]1(OC)CCC[C@@H]1Sc1ccc(C)cc1.
What is the InChIKey of 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene?
The InChIKey is SJNQPRPIOVUIJG-HQYUYXFKSA-N. The full InChI is InChI=1S/C18H24OS/c1-4-5-6-13-18(19-3)14-7-8-17(18)20-16-11-9-15(2)10-12-16/h4-6,9-12,17H,1,7-8,13-14H2,2-3H3/b6-5+/t17-,18+/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene?
1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene has a molecular weight of 288.46 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclopentyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 15507835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).