1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene

C15H20OS — CID 101209955

IUPAC1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene
SMILESCO[C@H]1CC=C[C@@H](CSc2ccc(C)cc2)C1
InChIInChI=1S/C15H20OS/c1-12-6-8-15(9-7-12)17-11-13-4-3-5-14(10-13)16-2/h3-4,6-9,13-14H,5,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyGLLLZUMURCMTNC-KGLIPLIRSA-N
MW248.39 g/mol
LogP4.07
Rot. Bonds4

About 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene

1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene (PubChem CID 101209955) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene
PubChem CID101209955
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene
SMILESCO[C@H]1CC=C[C@@H](CSc2ccc(C)cc2)C1
InChIInChI=1S/C15H20OS/c1-12-6-8-15(9-7-12)17-11-13-4-3-5-14(10-13)16-2/h3-4,6-9,13-14H,5,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyGLLLZUMURCMTNC-KGLIPLIRSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene
CID 101209953
1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene
CID 10869099
(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane
CID 124776144
2-[(4-methylphenyl)sulfanylmethyl]thiirane
CID 12586379
(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 140545351
1-(3,5-dimethoxycyclohexyl)-4-methylbenzene
CID 132915546
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene
CID 11106800
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
1-methyl-2-[(4-methylphenyl)sulfanylmethyl]piperazine
CID 117034421

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene?
The IUPAC name of 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene (CID 101209955) is 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene.
What is the SMILES notation for 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene?
The canonical SMILES for 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene is CO[C@H]1CC=C[C@@H](CSc2ccc(C)cc2)C1.
What is the InChIKey of 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene?
The InChIKey is GLLLZUMURCMTNC-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20OS/c1-12-6-8-15(9-7-12)17-11-13-4-3-5-14(10-13)16-2/h3-4,6-9,13-14H,5,10-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene?
1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene has a molecular weight of 248.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene is sourced from PubChem (CID 101209955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).