4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one

C12H14OS — CID 19034432

IUPAC4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one
SMILESCC1(C)CCC(=O)c2cc(S)ccc21
InChIInChI=1S/C12H14OS/c1-12(2)6-5-11(13)9-7-8(14)3-4-10(9)12/h3-4,7,14H,5-6H2,1-2H3
InChIKeyIUXFGYNILZUOLT-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.23
Rot. Bonds

About 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one

4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one (PubChem CID 19034432) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one.

Molecular Properties

Compound Name4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one
PubChem CID19034432
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one
SMILESCC1(C)CCC(=O)c2cc(S)ccc21
InChIInChI=1S/C12H14OS/c1-12(2)6-5-11(13)9-7-8(14)3-4-10(9)12/h3-4,7,14H,5-6H2,1-2H3
InChIKeyIUXFGYNILZUOLT-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.23
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

N-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)formamide
CID 22373951
7-[hydroxy(methoxy)amino]-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 118281442
8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol
CID 142087341
ethane;4,4,6-trimethyl-2,3-dihydronaphthalen-1-one
CID 142087326
5,5-dimethyl-6,7-dihydroisoquinolin-8-one
CID 12648560
3,3,5,5-tetramethyl-6,7-dihydro-2H-s-indacen-1-one
CID 165353647
(3,8,8-trimethyl-5-oxo-6,7-dihydronaphthalen-2-yl) hypoiodite
CID 143066066
(4S)-4-hydroxy-4,7-dimethyl-2,3-dihydronaphthalen-1-one
CID 102352796
4,4-dimethyl-2,3-dihydrochromene-7-thiol
CID 142633463
3,3,6-trimethyl-2H-inden-1-one
CID 594538
4,4-diethyl-7-methoxy-2,3-dihydronaphthalen-1-one
CID 18180234
dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate
CID 168648091

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one?
The IUPAC name of 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one (CID 19034432) is 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one.
What is the SMILES notation for 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one?
The canonical SMILES for 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one is CC1(C)CCC(=O)c2cc(S)ccc21.
What is the InChIKey of 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one?
The InChIKey is IUXFGYNILZUOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-12(2)6-5-11(13)9-7-8(14)3-4-10(9)12/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one?
4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one has a molecular weight of 206.31 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-sulfanyl-2,3-dihydronaphthalen-1-one is sourced from PubChem (CID 19034432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).