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'}

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Related Compounds

2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol
CID 139973351
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868
6-acetyl-2-butyl-4H-1,4-benzothiazin-3-one
CID 11601366
3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine
CID 145020682
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
6-heptylthian-2-one
CID 6431114
(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 70487224
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303

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).