6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one

C13H12OS — CID 169487268

IUPAC6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2cc(C#CCS)ccc2C1
InChIInChI=1S/C13H12OS/c14-13-6-5-11-8-10(2-1-7-15)3-4-12(11)9-13/h3-4,8,15H,5-7,9H2
InChIKeyHNOXLBCWNHVKPD-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.03
Rot. Bonds

About 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one

6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 169487268) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one
PubChem CID169487268
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2cc(C#CCS)ccc2C1
InChIInChI=1S/C13H12OS/c14-13-6-5-11-8-10(2-1-7-15)3-4-12(11)9-13/h3-4,8,15H,5-7,9H2
InChIKeyHNOXLBCWNHVKPD-UHFFFAOYSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-sulfanylprop-1-ynyl)-2-benzofuran-1,3-dione
CID 169487270
6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 169487550
2-(3-sulfanylprop-1-ynyl)fluoren-9-one
CID 169487549
6-(3-chloroprop-1-ynyl)-1,2,3,4-tetrahydronaphthalene
CID 60800052
2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 58124109
4-(3-oxo-1,2-dihydroinden-5-yl)but-3-ynamide
CID 170473217
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-3-yn-1-amine
CID 116641482
6-(4-bromobut-1-enyl)-3,4-dihydro-1H-naphthalen-2-one
CID 170498148
6-(4-aminobut-1-enyl)-3,4-dihydro-1H-naphthalen-2-one
CID 170487625
3-(4-ethynylphenyl)prop-2-yne-1-thiol
CID 169486079
5-[2-[4-[2-(2,3-dihydro-1H-inden-5-yl)ethynyl]phenyl]ethynyl]-2,3-dihydro-1H-indene
CID 59146823

Frequently Asked Questions

What is the IUPAC name of 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one (CID 169487268) is 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one is O=C1CCc2cc(C#CCS)ccc2C1.
What is the InChIKey of 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is HNOXLBCWNHVKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c14-13-6-5-11-8-10(2-1-7-15)3-4-12(11)9-13/h3-4,8,15H,5-7,9H2.
What are the key properties of 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one?
6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 216.31 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-sulfanylprop-1-ynyl)-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 169487268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).