2,2-dimethylnaphthalene-1-thione

C12H12S — CID 14593448

IUPAC2,2-dimethylnaphthalene-1-thione
SMILESCC1(C)C=Cc2ccccc2C1=S
InChIInChI=1S/C12H12S/c1-12(2)8-7-9-5-3-4-6-10(9)11(12)13/h3-8H,1-2H3
InChIKeyWLJSFXUSOVJTOX-UHFFFAOYSA-N
MW188.30 g/mol
LogP3.46
Rot. Bonds

About 2,2-dimethylnaphthalene-1-thione

2,2-dimethylnaphthalene-1-thione (PubChem CID 14593448) has the molecular formula C12H12S and a molecular weight of 188.30 g/mol. Its IUPAC name is 2,2-dimethylnaphthalene-1-thione.

Molecular Properties

Compound Name2,2-dimethylnaphthalene-1-thione
PubChem CID14593448
Molecular FormulaC12H12S
Molecular Weight188.30 g/mol
Exact Mass188.07
IUPAC Name2,2-dimethylnaphthalene-1-thione
SMILESCC1(C)C=Cc2ccccc2C1=S
InChIInChI=1S/C12H12S/c1-12(2)8-7-9-5-3-4-6-10(9)11(12)13/h3-8H,1-2H3
InChIKeyWLJSFXUSOVJTOX-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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2,2,7-trimethylnaphthalen-1-one
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methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
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2-propan-2-ylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
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(10Z,13Z)-12-methyl-2,3-dimethylidene-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,10,13,15,17-octaene
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6a-methylisoquinolino[2,3-a]quinoline-7,12-dione
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dichloro-(1-methylinden-1-yl)borane
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1,1,3,3-tetramethylspiro[cyclobutane-2,1'-indene]
CID 58564330
[(1R)-1-methylinden-1-yl]-phenylmethanol
CID 10944441
2H-naphthalen-2-ylium-1-amine
CID 169061359
2-(7-methylbenzo[7]annulen-7-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylnaphthalene-1-thione?
The IUPAC name of 2,2-dimethylnaphthalene-1-thione (CID 14593448) is 2,2-dimethylnaphthalene-1-thione.
What is the SMILES notation for 2,2-dimethylnaphthalene-1-thione?
The canonical SMILES for 2,2-dimethylnaphthalene-1-thione is CC1(C)C=Cc2ccccc2C1=S.
What is the InChIKey of 2,2-dimethylnaphthalene-1-thione?
The InChIKey is WLJSFXUSOVJTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S/c1-12(2)8-7-9-5-3-4-6-10(9)11(12)13/h3-8H,1-2H3.
What are the key properties of 2,2-dimethylnaphthalene-1-thione?
2,2-dimethylnaphthalene-1-thione has a molecular weight of 188.30 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylnaphthalene-1-thione is sourced from PubChem (CID 14593448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).