[(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene

C19H30S — CID 161094613

IUPAC[(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene
SMILESCSCCC[C@](C)(c1ccccc1)C1(C)CCCCC1
InChIInChI=1S/C19H30S/c1-18(13-8-5-9-14-18)19(2,15-10-16-20-3)17-11-6-4-7-12-17/h4,6-7,11-12H,5,8-10,13-16H2,1-3H3/t19-/m1/s1
InChIKeyREYWBWGUMQCELU-LJQANCHMSA-N
MW290.52 g/mol
LogP6.06
Rot. Bonds6

About [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene

[(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene (PubChem CID 161094613) has the molecular formula C19H30S and a molecular weight of 290.52 g/mol. Its IUPAC name is [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene.

Molecular Properties

Compound Name[(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene
PubChem CID161094613
Molecular FormulaC19H30S
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name[(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene
SMILESCSCCC[C@](C)(c1ccccc1)C1(C)CCCCC1
InChIInChI=1S/C19H30S/c1-18(13-8-5-9-14-18)19(2,15-10-16-20-3)17-11-6-4-7-12-17/h4,6-7,11-12H,5,8-10,13-16H2,1-3H3/t19-/m1/s1
InChIKeyREYWBWGUMQCELU-LJQANCHMSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene?
The IUPAC name of [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene (CID 161094613) is [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene.
What is the SMILES notation for [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene?
The canonical SMILES for [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene is CSCCC[C@](C)(c1ccccc1)C1(C)CCCCC1.
What is the InChIKey of [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene?
The InChIKey is REYWBWGUMQCELU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H30S/c1-18(13-8-5-9-14-18)19(2,15-10-16-20-3)17-11-6-4-7-12-17/h4,6-7,11-12H,5,8-10,13-16H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene?
[(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene has a molecular weight of 290.52 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-methylcyclohexyl)-5-methylsulfanylpentan-2-yl]benzene is sourced from PubChem (CID 161094613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).