8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol

C13H16S — CID 142087341

IUPAC8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol
SMILESC=C1CCC(C)(C)c2cc(S)ccc21
InChIInChI=1S/C13H16S/c1-9-6-7-13(2,3)12-8-10(14)4-5-11(9)12/h4-5,8,14H,1,6-7H2,2-3H3
InChIKeyZOTKNISEYYFPJU-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.06
Rot. Bonds

About 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol

8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol (PubChem CID 142087341) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol.

Molecular Properties

Compound Name8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol
PubChem CID142087341
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol
SMILESC=C1CCC(C)(C)c2cc(S)ccc21
InChIInChI=1S/C13H16S/c1-9-6-7-13(2,3)12-8-10(14)4-5-11(9)12/h4-5,8,14H,1,6-7H2,2-3H3
InChIKeyZOTKNISEYYFPJU-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol?
The IUPAC name of 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol (CID 142087341) is 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol.
What is the SMILES notation for 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol?
The canonical SMILES for 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol is C=C1CCC(C)(C)c2cc(S)ccc21.
What is the InChIKey of 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol?
The InChIKey is ZOTKNISEYYFPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-9-6-7-13(2,3)12-8-10(14)4-5-11(9)12/h4-5,8,14H,1,6-7H2,2-3H3.
What are the key properties of 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol?
8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol has a molecular weight of 204.34 g/mol, XLogP of 4.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-methylidene-6,7-dihydronaphthalene-2-thiol is sourced from PubChem (CID 142087341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).