3-(2-methyl-3-phenylpropyl)-1-benzothiophene

C18H18S — CID 4715035

IUPAC3-(2-methyl-3-phenylpropyl)-1-benzothiophene
SMILESCC(Cc1ccccc1)Cc1csc2ccccc12
InChIInChI=1S/C18H18S/c1-14(11-15-7-3-2-4-8-15)12-16-13-19-18-10-6-5-9-17(16)18/h2-10,13-14H,11-12H2,1H3
InChIKeyPKSNPOURNZPLDL-UHFFFAOYSA-N
MW266.41 g/mol
LogP5.32
Rot. Bonds4

About 3-(2-methyl-3-phenylpropyl)-1-benzothiophene

3-(2-methyl-3-phenylpropyl)-1-benzothiophene (PubChem CID 4715035) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-(2-methyl-3-phenylpropyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(2-methyl-3-phenylpropyl)-1-benzothiophene
PubChem CID4715035
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name3-(2-methyl-3-phenylpropyl)-1-benzothiophene
SMILESCC(Cc1ccccc1)Cc1csc2ccccc12
InChIInChI=1S/C18H18S/c1-14(11-15-7-3-2-4-8-15)12-16-13-19-18-10-6-5-9-17(16)18/h2-10,13-14H,11-12H2,1H3
InChIKeyPKSNPOURNZPLDL-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010
3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene
CID 55231292
1-(1-benzothiophen-3-yl)-3-(4-methoxyphenyl)propan-2-ol
CID 63738831
1-(1-benzothiophen-3-yl)-3-methoxypropan-2-ol
CID 63739171
3-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 63738810
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
3-(1-benzothiophen-3-yl)-2-phenylpropan-1-amine
CID 65429469
N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
CID 65026043
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
1-(1-benzothiophen-3-yl)-3-(3-methylphenyl)propan-2-amine
CID 63737079

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-phenylpropyl)-1-benzothiophene?
The IUPAC name of 3-(2-methyl-3-phenylpropyl)-1-benzothiophene (CID 4715035) is 3-(2-methyl-3-phenylpropyl)-1-benzothiophene.
What is the SMILES notation for 3-(2-methyl-3-phenylpropyl)-1-benzothiophene?
The canonical SMILES for 3-(2-methyl-3-phenylpropyl)-1-benzothiophene is CC(Cc1ccccc1)Cc1csc2ccccc12.
What is the InChIKey of 3-(2-methyl-3-phenylpropyl)-1-benzothiophene?
The InChIKey is PKSNPOURNZPLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18S/c1-14(11-15-7-3-2-4-8-15)12-16-13-19-18-10-6-5-9-17(16)18/h2-10,13-14H,11-12H2,1H3.
What are the key properties of 3-(2-methyl-3-phenylpropyl)-1-benzothiophene?
3-(2-methyl-3-phenylpropyl)-1-benzothiophene has a molecular weight of 266.41 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-phenylpropyl)-1-benzothiophene is sourced from PubChem (CID 4715035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).