1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one

C17H24OS — CID 22640688

IUPAC1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one
SMILESCCCCCC(=O)c1ccc2c(c1)SCCC2(C)C
InChIInChI=1S/C17H24OS/c1-4-5-6-7-15(18)13-8-9-14-16(12-13)19-11-10-17(14,2)3/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyHVAGPMGMRFXAOD-UHFFFAOYSA-N
MW276.44 g/mol
LogP5.22
Rot. Bonds5

About 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one

1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one (PubChem CID 22640688) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one
PubChem CID22640688
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one
SMILESCCCCCC(=O)c1ccc2c(c1)SCCC2(C)C
InChIInChI=1S/C17H24OS/c1-4-5-6-7-15(18)13-8-9-14-16(12-13)19-11-10-17(14,2)3/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyHVAGPMGMRFXAOD-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.44
LogP ≤ 55.22
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-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
CID 107293346
1,3-bis(7-heptoxy-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)propan-2-one
CID 139626406
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
1-(1,3-dihydro-2-benzofuran-5-yl)hexan-1-one
CID 25187486
(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol
CID 129388058
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(6-hydroxynaphthalen-2-yl)dodecan-1-one
CID 68907241
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one?
The IUPAC name of 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one (CID 22640688) is 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one.
What is the SMILES notation for 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one?
The canonical SMILES for 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one is CCCCCC(=O)c1ccc2c(c1)SCCC2(C)C.
What is the InChIKey of 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one?
The InChIKey is HVAGPMGMRFXAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS/c1-4-5-6-7-15(18)13-8-9-14-16(12-13)19-11-10-17(14,2)3/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one?
1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one has a molecular weight of 276.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one is sourced from PubChem (CID 22640688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).