6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene

C26H36S — CID 140923425

IUPAC6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene
SMILESC/C=C/C1CCC(c2ccc3cc(C4CCC(CCC)CC4)sc3c2)CC1
InChIInChI=1S/C26H36S/c1-3-5-19-7-11-21(12-8-19)23-15-16-24-18-25(27-26(24)17-23)22-13-9-20(6-4-2)10-14-22/h3,5,15-22H,4,6-14H2,1-2H3/b5-3+
InChIKeyITXGBKPLKOYUES-HWKANZROSA-N
MW380.64 g/mol
LogP8.83
Rot. Bonds5

About 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene

6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene (PubChem CID 140923425) has the molecular formula C26H36S and a molecular weight of 380.64 g/mol. Its IUPAC name is 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene.

Molecular Properties

Compound Name6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene
PubChem CID140923425
Molecular FormulaC26H36S
Molecular Weight380.64 g/mol
Exact Mass380.25
IUPAC Name6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene
SMILESC/C=C/C1CCC(c2ccc3cc(C4CCC(CCC)CC4)sc3c2)CC1
InChIInChI=1S/C26H36S/c1-3-5-19-7-11-21(12-8-19)23-15-16-24-18-25(27-26(24)17-23)22-13-9-20(6-4-2)10-14-22/h3,5,15-22H,4,6-14H2,1-2H3/b5-3+
InChIKeyITXGBKPLKOYUES-HWKANZROSA-N
XLogP8.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-propyl-2-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]-1-benzothiophene
CID 140923511
2-chloro-1-fluoro-4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67610570
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
1-[(E)-prop-1-enyl]-4-[(4-propylcyclohexyl)methyl]cyclohexane
CID 143761309
6-ethoxy-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1-benzothiophene
CID 140923390
1-[4-(3-fluoropropyl)cyclohexyl]-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 67676134
2-[4-[(E)-2-(4-fluorophenyl)ethenyl]cyclohexyl]-6-propyl-1-benzothiophene
CID 134408908
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
ethane;1-(4-methylcyclohexyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 90684814
1-prop-1-enyl-4-[(Z)-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 173281372
2-(4-propylcyclohexyl)-6-(trifluoromethyl)naphthalene
CID 20500274

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene?
The IUPAC name of 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene (CID 140923425) is 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene.
What is the SMILES notation for 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene?
The canonical SMILES for 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene is C/C=C/C1CCC(c2ccc3cc(C4CCC(CCC)CC4)sc3c2)CC1.
What is the InChIKey of 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene?
The InChIKey is ITXGBKPLKOYUES-HWKANZROSA-N. The full InChI is InChI=1S/C26H36S/c1-3-5-19-7-11-21(12-8-19)23-15-16-24-18-25(27-26(24)17-23)22-13-9-20(6-4-2)10-14-22/h3,5,15-22H,4,6-14H2,1-2H3/b5-3+.
What are the key properties of 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene?
6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene has a molecular weight of 380.64 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-(4-propylcyclohexyl)-1-benzothiophene is sourced from PubChem (CID 140923425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).