1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline

C27H37NS — CID 144794623

IUPAC1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline
SMILESC=C(C)Cc1cc(C)c(N)cc1C.C=C(SC)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C15H20S.C12H17N/c1-12(16-2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-8(2)5-11-6-10(4)12(13)7-9(11)3/h8-11,14H,1,3-7H2,2H3;6-7H,1,5,13H2,2-4H3
InChIKeyCROXEXKWGNVIPD-UHFFFAOYSA-N
MW407.67 g/mol
LogP8.07
Rot. Bonds5

About 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline

1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline (PubChem CID 144794623) has the molecular formula C27H37NS and a molecular weight of 407.67 g/mol. Its IUPAC name is 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline.

Molecular Properties

Compound Name1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline
PubChem CID144794623
Molecular FormulaC27H37NS
Molecular Weight407.67 g/mol
Exact Mass407.26
IUPAC Name1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline
SMILESC=C(C)Cc1cc(C)c(N)cc1C.C=C(SC)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C15H20S.C12H17N/c1-12(16-2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-8(2)5-11-6-10(4)12(13)7-9(11)3/h8-11,14H,1,3-7H2,2H3;6-7H,1,5,13H2,2-4H3
InChIKeyCROXEXKWGNVIPD-UHFFFAOYSA-N
XLogP8.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.67
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline?
The IUPAC name of 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline (CID 144794623) is 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline.
What is the SMILES notation for 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline?
The canonical SMILES for 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline is C=C(C)Cc1cc(C)c(N)cc1C.C=C(SC)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline?
The InChIKey is CROXEXKWGNVIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S.C12H17N/c1-12(16-2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-8(2)5-11-6-10(4)12(13)7-9(11)3/h8-11,14H,1,3-7H2,2H3;6-7H,1,5,13H2,2-4H3.
What are the key properties of 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline?
1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline has a molecular weight of 407.67 g/mol, XLogP of 8.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(1-methylsulfanylethenyl)benzene;2,5-dimethyl-4-(2-methylprop-2-enyl)aniline is sourced from PubChem (CID 144794623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).