2,4-dimethylnaphthalene-1-thiol

C12H12S — CID 130390720

IUPAC2,4-dimethylnaphthalene-1-thiol
SMILESCc1cc(C)c2ccccc2c1S
InChIInChI=1S/C12H12S/c1-8-7-9(2)12(13)11-6-4-3-5-10(8)11/h3-7,13H,1-2H3
InChIKeyNRTQTZRKISZKJF-UHFFFAOYSA-N
MW188.29 g/mol
LogP3.75
Rot. Bonds

About 2,4-dimethylnaphthalene-1-thiol

2,4-dimethylnaphthalene-1-thiol (PubChem CID 130390720) has the molecular formula C12H12S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2,4-dimethylnaphthalene-1-thiol.

Molecular Properties

Compound Name2,4-dimethylnaphthalene-1-thiol
PubChem CID130390720
Molecular FormulaC12H12S
Molecular Weight188.29 g/mol
Exact Mass188.07
IUPAC Name2,4-dimethylnaphthalene-1-thiol
SMILESCc1cc(C)c2ccccc2c1S
InChIInChI=1S/C12H12S/c1-8-7-9(2)12(13)11-6-4-3-5-10(8)11/h3-7,13H,1-2H3
InChIKeyNRTQTZRKISZKJF-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylphenanthrene-9,10-dithiol
CID 171785822
9,15-dimethyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59403826
2,4-dimethylnaphthalene-1-carboxylic acid
CID 100912182
ethane;methane;9-methylphenanthrene
CID 169171289
7-methylchrysene-1-thiol
CID 143948531
2-iodo-1,4-dimethylnaphthalene
CID 70312090
ethane;methane;9-methylphenanthrene
CID 144916914
1,5-dimethylnaphthalene
CID 162159355
6-chloro-12-methylchrysene
CID 129183160
1-amino-4-methylnaphthalene-2-carbonitrile
CID 13381110
1-(2,4-dimethylphenyl)-2,4-dimethylnaphthalene
CID 143438685
2,6-dimethyl-4-phenoxybenzenethiol
CID 71052663

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylnaphthalene-1-thiol?
The IUPAC name of 2,4-dimethylnaphthalene-1-thiol (CID 130390720) is 2,4-dimethylnaphthalene-1-thiol.
What is the SMILES notation for 2,4-dimethylnaphthalene-1-thiol?
The canonical SMILES for 2,4-dimethylnaphthalene-1-thiol is Cc1cc(C)c2ccccc2c1S.
What is the InChIKey of 2,4-dimethylnaphthalene-1-thiol?
The InChIKey is NRTQTZRKISZKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S/c1-8-7-9(2)12(13)11-6-4-3-5-10(8)11/h3-7,13H,1-2H3.
What are the key properties of 2,4-dimethylnaphthalene-1-thiol?
2,4-dimethylnaphthalene-1-thiol has a molecular weight of 188.29 g/mol, XLogP of 3.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylnaphthalene-1-thiol is sourced from PubChem (CID 130390720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).