1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one

C22H29NOS — CID 163692558

IUPAC1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one
SMILESC=CCC[C@@H](C)CSCCC(=O)c1ccc2cc(N(C)C)ccc2c1
InChIInChI=1S/C22H29NOS/c1-5-6-7-17(2)16-25-13-12-22(24)20-9-8-19-15-21(23(3)4)11-10-18(19)14-20/h5,8-11,14-15,17H,1,6-7,12-13,16H2,2-4H3/t17-/m1/s1
InChIKeyJUERVYXNDXMSLB-QGZVFWFLSA-N
MW355.55 g/mol
LogP5.81
Rot. Bonds10

About 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one

1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one (PubChem CID 163692558) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one
PubChem CID163692558
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC Name1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one
SMILESC=CCC[C@@H](C)CSCCC(=O)c1ccc2cc(N(C)C)ccc2c1
InChIInChI=1S/C22H29NOS/c1-5-6-7-17(2)16-25-13-12-22(24)20-9-8-19-15-21(23(3)4)11-10-18(19)14-20/h5,8-11,14-15,17H,1,6-7,12-13,16H2,2-4H3/t17-/m1/s1
InChIKeyJUERVYXNDXMSLB-QGZVFWFLSA-N
XLogP5.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(dimethylamino)naphthalen-2-yl]heptan-1-one
CID 172711928
14-[6-(dimethylamino)naphthalen-2-yl]-14-oxotetradecanenitrile
CID 11372781
1-[6-(dimethylamino)naphthalen-2-yl]-2-hydroxyethanone
CID 177451598
1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one;propane
CID 66749463
1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 15333970
2-azido-1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 86052443
1-[6-[bis(trideuteriomethyl)amino]naphthalen-2-yl]propan-1-one
CID 71751796
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
7-methyl-1-naphthalen-2-ylnonane-1,8-dione
CID 59908425
2-[(6-hexadecanoylnaphthalen-2-yl)-methylamino]ethyl-trimethylazanium chloride
CID 2762653
2,2-bis[4-(dimethylamino)phenyl]-1-naphthalen-2-ylethanone
CID 102341898
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323

Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one?
The IUPAC name of 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one (CID 163692558) is 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one.
What is the SMILES notation for 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one?
The canonical SMILES for 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one is C=CCC[C@@H](C)CSCCC(=O)c1ccc2cc(N(C)C)ccc2c1.
What is the InChIKey of 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one?
The InChIKey is JUERVYXNDXMSLB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29NOS/c1-5-6-7-17(2)16-25-13-12-22(24)20-9-8-19-15-21(23(3)4)11-10-18(19)14-20/h5,8-11,14-15,17H,1,6-7,12-13,16H2,2-4H3/t17-/m1/s1.
What are the key properties of 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one?
1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one has a molecular weight of 355.55 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)naphthalen-2-yl]-3-[(2R)-2-methylhex-5-enyl]sulfanylpropan-1-one is sourced from PubChem (CID 163692558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).