2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene

C18H24F2S — CID 143670445

IUPAC2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene
SMILESC=C(CC1CCCCC1)C1=C(C)C2C(F)CC=C(F)C2S1
InChIInChI=1S/C18H24F2S/c1-11(10-13-6-4-3-5-7-13)17-12(2)16-14(19)8-9-15(20)18(16)21-17/h9,13-14,16,18H,1,3-8,10H2,2H3
InChIKeyVXGDNYNIIQUJEB-UHFFFAOYSA-N
MW310.45 g/mol
LogP6.11
Rot. Bonds3

About 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene

2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene (PubChem CID 143670445) has the molecular formula C18H24F2S and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene
PubChem CID143670445
Molecular FormulaC18H24F2S
Molecular Weight310.45 g/mol
Exact Mass310.16
IUPAC Name2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene
SMILESC=C(CC1CCCCC1)C1=C(C)C2C(F)CC=C(F)C2S1
InChIInChI=1S/C18H24F2S/c1-11(10-13-6-4-3-5-7-13)17-12(2)16-14(19)8-9-15(20)18(16)21-17/h9,13-14,16,18H,1,3-8,10H2,2H3
InChIKeyVXGDNYNIIQUJEB-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene?
The IUPAC name of 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene (CID 143670445) is 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene is C=C(CC1CCCCC1)C1=C(C)C2C(F)CC=C(F)C2S1.
What is the InChIKey of 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene?
The InChIKey is VXGDNYNIIQUJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2S/c1-11(10-13-6-4-3-5-7-13)17-12(2)16-14(19)8-9-15(20)18(16)21-17/h9,13-14,16,18H,1,3-8,10H2,2H3.
What are the key properties of 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene?
2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene has a molecular weight of 310.45 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylprop-1-en-2-yl)-4,7-difluoro-3-methyl-3a,4,5,7a-tetrahydro-1-benzothiophene is sourced from PubChem (CID 143670445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).