1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene

C25H42O4S — CID 157426322

IUPAC1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene
SMILESCOc1cccc(CCCCCCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1OC
InChIInChI=1S/C25H42O4S/c1-25(2,3)30(26,27)19-21-17-15-20(16-18-21)11-8-6-7-9-12-22-13-10-14-23(28-4)24(22)29-5/h10,13-14,20-21H,6-9,11-12,15-19H2,1-5H3
InChIKeyLXUMJLPTQNXSGL-UHFFFAOYSA-N
MW438.67 g/mol
LogP6.22
Rot. Bonds11

About 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene

1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene (PubChem CID 157426322) has the molecular formula C25H42O4S and a molecular weight of 438.67 g/mol. Its IUPAC name is 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene.

Molecular Properties

Compound Name1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene
PubChem CID157426322
Molecular FormulaC25H42O4S
Molecular Weight438.67 g/mol
Exact Mass438.28
IUPAC Name1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene
SMILESCOc1cccc(CCCCCCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1OC
InChIInChI=1S/C25H42O4S/c1-25(2,3)30(26,27)19-21-17-15-20(16-18-21)11-8-6-7-9-12-22-13-10-14-23(28-4)24(22)29-5/h10,13-14,20-21H,6-9,11-12,15-19H2,1-5H3
InChIKeyLXUMJLPTQNXSGL-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
2-chloro-1-ethoxy-3-[4-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]butyl]benzene
CID 157100977
1-(2-cyclohexylethyl)-2,3-dimethoxybenzene
CID 140989777
3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
CID 54776109
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
1,2-dimethoxy-3-[2-(sulfamoylamino)ethyl]benzene
CID 71659103
4-[3-(2-methoxyphenyl)propyl]piperidine
CID 22751111
2-[2-(2,3-dimethoxyphenyl)ethyl]piperidine
CID 43146765
2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole
CID 160960085
O-[2-(2,3-dimethoxyphenyl)ethyl]hydroxylamine
CID 83484924
1-methoxy-2-[(4-propylcyclohexyl)methyl]benzene
CID 141394597

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene?
The IUPAC name of 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene (CID 157426322) is 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene.
What is the SMILES notation for 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene?
The canonical SMILES for 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene is COc1cccc(CCCCCCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1OC.
What is the InChIKey of 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene?
The InChIKey is LXUMJLPTQNXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4S/c1-25(2,3)30(26,27)19-21-17-15-20(16-18-21)11-8-6-7-9-12-22-13-10-14-23(28-4)24(22)29-5/h10,13-14,20-21H,6-9,11-12,15-19H2,1-5H3.
What are the key properties of 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene?
1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene has a molecular weight of 438.67 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(tert-butylsulfonylmethyl)cyclohexyl]hexyl]-2,3-dimethoxybenzene is sourced from PubChem (CID 157426322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).