5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one

C12H14OS — CID 142366129

IUPAC5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(S)c1cccc2c1CCCC2=O
InChIInChI=1S/C12H14OS/c1-8(14)9-4-2-6-11-10(9)5-3-7-12(11)13/h2,4,6,8,14H,3,5,7H2,1H3
InChIKeyLJSNJRLWELRXSW-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.20
Rot. Bonds1

About 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one

5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 142366129) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID142366129
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(S)c1cccc2c1CCCC2=O
InChIInChI=1S/C12H14OS/c1-8(14)9-4-2-6-11-10(9)5-3-7-12(11)13/h2,4,6,8,14H,3,5,7H2,1H3
InChIKeyLJSNJRLWELRXSW-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-3,4-dihydro-2H-naphthalen-1-one
CID 589817
2-(1-oxo-2,3-dihydroinden-4-yl)propanamide
CID 57115120
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
5-(1-methoxypropan-2-yloxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455007
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
5-ethynyl-3,4-dihydro-2H-naphthalen-1-one
CID 21414823
N-(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methanesulfonamide
CID 18679763
5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 142914123
5-(3-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 169410270
5-(2,2-difluoroethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455954
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
1-(trifluoromethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 169495028

Frequently Asked Questions

What is the IUPAC name of 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one (CID 142366129) is 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one is CC(S)c1cccc2c1CCCC2=O.
What is the InChIKey of 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is LJSNJRLWELRXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-8(14)9-4-2-6-11-10(9)5-3-7-12(11)13/h2,4,6,8,14H,3,5,7H2,1H3.
What are the key properties of 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one?
5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 206.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-sulfanylethyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 142366129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).