3-methoxy-2,4-dipentyl-1-benzothiophene

C19H28OS — CID 175290720

IUPAC3-methoxy-2,4-dipentyl-1-benzothiophene
SMILESCCCCCc1sc2cccc(CCCCC)c2c1OC
InChIInChI=1S/C19H28OS/c1-4-6-8-11-15-12-10-14-16-18(15)19(20-3)17(21-16)13-9-7-5-2/h10,12,14H,4-9,11,13H2,1-3H3
InChIKeyDXNROYDVHZTWGH-UHFFFAOYSA-N
MW304.50 g/mol
LogP6.38
Rot. Bonds9

About 3-methoxy-2,4-dipentyl-1-benzothiophene

3-methoxy-2,4-dipentyl-1-benzothiophene (PubChem CID 175290720) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is 3-methoxy-2,4-dipentyl-1-benzothiophene.

Molecular Properties

Compound Name3-methoxy-2,4-dipentyl-1-benzothiophene
PubChem CID175290720
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name3-methoxy-2,4-dipentyl-1-benzothiophene
SMILESCCCCCc1sc2cccc(CCCCC)c2c1OC
InChIInChI=1S/C19H28OS/c1-4-6-8-11-15-12-10-14-16-18(15)19(20-3)17(21-16)13-9-7-5-2/h10,12,14H,4-9,11,13H2,1-3H3
InChIKeyDXNROYDVHZTWGH-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decylthioxanthen-9-one
CID 69239065
4-ethyl-3-methoxy-1-benzothiophene-2-thiol
CID 131124437
3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
CID 159324779
2-methoxy-3-pentylbenzoic acid
CID 67238338
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
4-ethyl-1,5-dipentylnaphthalene
CID 90697444
3-hexyl-2-methoxybenzoic acid
CID 90189065
1-methoxy-2-tetradecylbenzene
CID 69169530
1,9,10-trimethoxy-2-pentylanthracene
CID 175607146
5-octyl-2,3-dihydrophthalazine-1,4-dione
CID 102273443
sodium 1-methoxy-8-tetradecylnaphthalene-2-sulfonate
CID 101310314
4,9-dihexylpicene
CID 58426524

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,4-dipentyl-1-benzothiophene?
The IUPAC name of 3-methoxy-2,4-dipentyl-1-benzothiophene (CID 175290720) is 3-methoxy-2,4-dipentyl-1-benzothiophene.
What is the SMILES notation for 3-methoxy-2,4-dipentyl-1-benzothiophene?
The canonical SMILES for 3-methoxy-2,4-dipentyl-1-benzothiophene is CCCCCc1sc2cccc(CCCCC)c2c1OC.
What is the InChIKey of 3-methoxy-2,4-dipentyl-1-benzothiophene?
The InChIKey is DXNROYDVHZTWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS/c1-4-6-8-11-15-12-10-14-16-18(15)19(20-3)17(21-16)13-9-7-5-2/h10,12,14H,4-9,11,13H2,1-3H3.
What are the key properties of 3-methoxy-2,4-dipentyl-1-benzothiophene?
3-methoxy-2,4-dipentyl-1-benzothiophene has a molecular weight of 304.50 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,4-dipentyl-1-benzothiophene is sourced from PubChem (CID 175290720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).