O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate

C20H18OS — CID 141336494

IUPACO-(2-propan-2-ylphenyl) naphthalene-1-carbothioate
SMILESCC(C)c1ccccc1OC(=S)c1cccc2ccccc12
InChIInChI=1S/C20H18OS/c1-14(2)16-10-5-6-13-19(16)21-20(22)18-12-7-9-15-8-3-4-11-17(15)18/h3-14H,1-2H3
InChIKeyWZLKISJWZHMSIJ-UHFFFAOYSA-N
MW306.43 g/mol
LogP5.72
Rot. Bonds3

About O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate

O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate (PubChem CID 141336494) has the molecular formula C20H18OS and a molecular weight of 306.43 g/mol. Its IUPAC name is O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate.

Molecular Properties

Compound NameO-(2-propan-2-ylphenyl) naphthalene-1-carbothioate
PubChem CID141336494
Molecular FormulaC20H18OS
Molecular Weight306.43 g/mol
Exact Mass306.11
IUPAC NameO-(2-propan-2-ylphenyl) naphthalene-1-carbothioate
SMILESCC(C)c1ccccc1OC(=S)c1cccc2ccccc12
InChIInChI=1S/C20H18OS/c1-14(2)16-10-5-6-13-19(16)21-20(22)18-12-7-9-15-8-3-4-11-17(15)18/h3-14H,1-2H3
InChIKeyWZLKISJWZHMSIJ-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-propan-2-ylphenoxy)methyl]naphthalene
CID 60627391
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
N-[2,6-di(propan-2-yl)phenyl]naphthalene-1-carboximidoyl chloride
CID 22596626
1-propan-2-yl-2-prop-1-en-2-yloxybenzene
CID 22935766
naphthalen-1-yl 2-propan-2-yloxybenzoate
CID 23013102
butane;1-propan-2-ylnaphthalene
CID 157253186
dinaphthalen-1-yloxymethanethione
CID 22635249
dihydroxy(oxo)phosphanium;1-propan-2-ylnaphthalene
CID 68581235
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
1-propan-2-ylphenanthrene
CID 12628671
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188

Frequently Asked Questions

What is the IUPAC name of O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate?
The IUPAC name of O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate (CID 141336494) is O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate.
What is the SMILES notation for O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate?
The canonical SMILES for O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate is CC(C)c1ccccc1OC(=S)c1cccc2ccccc12.
What is the InChIKey of O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate?
The InChIKey is WZLKISJWZHMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18OS/c1-14(2)16-10-5-6-13-19(16)21-20(22)18-12-7-9-15-8-3-4-11-17(15)18/h3-14H,1-2H3.
What are the key properties of O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate?
O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate has a molecular weight of 306.43 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-propan-2-ylphenyl) naphthalene-1-carbothioate is sourced from PubChem (CID 141336494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).