1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one

C19H28OS — CID 105091464

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one
SMILESCCCCCCCCCCC(=O)C1CSc2ccccc21
InChIInChI=1S/C19H28OS/c1-2-3-4-5-6-7-8-9-13-18(20)17-15-21-19-14-11-10-12-16(17)19/h10-12,14,17H,2-9,13,15H2,1H3
InChIKeyPXVXUDDZFZOOES-UHFFFAOYSA-N
MW304.50 g/mol
LogP5.98
Rot. Bonds10

About 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one

1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one (PubChem CID 105091464) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one
PubChem CID105091464
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one
SMILESCCCCCCCCCCC(=O)C1CSc2ccccc21
InChIInChI=1S/C19H28OS/c1-2-3-4-5-6-7-8-9-13-18(20)17-15-21-19-14-11-10-12-16(17)19/h10-12,14,17H,2-9,13,15H2,1H3
InChIKeyPXVXUDDZFZOOES-UHFFFAOYSA-N
XLogP5.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 55.98
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-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
N-butyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212256
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 102554600
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214006
N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114307545
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one (CID 105091464) is 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one is CCCCCCCCCCC(=O)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one?
The InChIKey is PXVXUDDZFZOOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS/c1-2-3-4-5-6-7-8-9-13-18(20)17-15-21-19-14-11-10-12-16(17)19/h10-12,14,17H,2-9,13,15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one?
1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one has a molecular weight of 304.50 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one is sourced from PubChem (CID 105091464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).