1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene

C16H22OS — CID 10869099

IUPAC1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene
SMILESCOC1(C)CC=CC(CSc2ccc(C)cc2)C1
InChIInChI=1S/C16H22OS/c1-13-6-8-15(9-7-13)18-12-14-5-4-10-16(2,11-14)17-3/h4-9,14H,10-12H2,1-3H3
InChIKeyZQOLKKGEFAJLSP-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.46
Rot. Bonds4

About 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene

1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene (PubChem CID 10869099) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene
PubChem CID10869099
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene
SMILESCOC1(C)CC=CC(CSc2ccc(C)cc2)C1
InChIInChI=1S/C16H22OS/c1-13-6-8-15(9-7-13)18-12-14-5-4-10-16(2,11-14)17-3/h4-9,14H,10-12H2,1-3H3
InChIKeyZQOLKKGEFAJLSP-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene?
The IUPAC name of 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene (CID 10869099) is 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene.
What is the SMILES notation for 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene?
The canonical SMILES for 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene is COC1(C)CC=CC(CSc2ccc(C)cc2)C1.
What is the InChIKey of 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene?
The InChIKey is ZQOLKKGEFAJLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-13-6-8-15(9-7-13)18-12-14-5-4-10-16(2,11-14)17-3/h4-9,14H,10-12H2,1-3H3.
What are the key properties of 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene?
1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene has a molecular weight of 262.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene is sourced from PubChem (CID 10869099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).