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

C19H26OS — CID 15504179

IUPAC1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene
SMILESC=C/C=C/C[C@@]1(OC)CCCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C19H26OS/c1-4-5-7-14-19(20-3)15-8-6-9-18(19)21-17-12-10-16(2)11-13-17/h4-5,7,10-13,18H,1,6,8-9,14-15H2,2-3H3/b7-5+/t18-,19+/m0/s1
InChIKeyMIXJWSZEOZGFKR-VUTZTEFLSA-N
MW302.48 g/mol
LogP5.55
Rot. Bonds6

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

1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene (PubChem CID 15504179) has the molecular formula C19H26OS and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene
PubChem CID15504179
Molecular FormulaC19H26OS
Molecular Weight302.48 g/mol
Exact Mass302.17
IUPAC Name1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene
SMILESC=C/C=C/C[C@@]1(OC)CCCC[C@@H]1Sc1ccc(C)cc1
InChIInChI=1S/C19H26OS/c1-4-5-7-14-19(20-3)15-8-6-9-18(19)21-17-12-10-16(2)11-13-17/h4-5,7,10-13,18H,1,6,8-9,14-15H2,2-3H3/b7-5+/t18-,19+/m0/s1
InChIKeyMIXJWSZEOZGFKR-VUTZTEFLSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 55.55
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]cyclohexyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene (CID 15504179) is 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene is C=C/C=C/C[C@@]1(OC)CCCC[C@@H]1Sc1ccc(C)cc1.
What is the InChIKey of 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene?
The InChIKey is MIXJWSZEOZGFKR-VUTZTEFLSA-N. The full InChI is InChI=1S/C19H26OS/c1-4-5-7-14-19(20-3)15-8-6-9-18(19)21-17-12-10-16(2)11-13-17/h4-5,7,10-13,18H,1,6,8-9,14-15H2,2-3H3/b7-5+/t18-,19+/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene?
1-[(1S,2S)-2-methoxy-2-[(2E)-penta-2,4-dienyl]cyclohexyl]sulfanyl-4-methylbenzene has a molecular weight of 302.48 g/mol, XLogP of 5.55, 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]cyclohexyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 15504179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).