1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone

C19H28OS — CID 10662322

IUPAC1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone
SMILESCCCCCCCCC1CCc2cc(C(C)=O)ccc2S1
InChIInChI=1S/C19H28OS/c1-3-4-5-6-7-8-9-18-12-10-17-14-16(15(2)20)11-13-19(17)21-18/h11,13-14,18H,3-10,12H2,1-2H3
InChIKeyDNODNWJHBCQEOU-UHFFFAOYSA-N
MW304.50 g/mol
LogP6.05
Rot. Bonds8

About 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone

1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone (PubChem CID 10662322) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone
PubChem CID10662322
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone
SMILESCCCCCCCCC1CCc2cc(C(C)=O)ccc2S1
InChIInChI=1S/C19H28OS/c1-3-4-5-6-7-8-9-18-12-10-17-14-16(15(2)20)11-13-19(17)21-18/h11,13-14,18H,3-10,12H2,1-2H3
InChIKeyDNODNWJHBCQEOU-UHFFFAOYSA-N
XLogP6.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The IUPAC name of 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone (CID 10662322) is 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone.
What is the SMILES notation for 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The canonical SMILES for 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone is CCCCCCCCC1CCc2cc(C(C)=O)ccc2S1.
What is the InChIKey of 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone?
The InChIKey is DNODNWJHBCQEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS/c1-3-4-5-6-7-8-9-18-12-10-17-14-16(15(2)20)11-13-19(17)21-18/h11,13-14,18H,3-10,12H2,1-2H3.
What are the key properties of 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone?
1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone has a molecular weight of 304.50 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone is sourced from PubChem (CID 10662322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).