2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid

C40H73O2PS — CID 143761552

IUPAC2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid
SMILESCC.CC(=O)c1ccc(C)cc1.CC(C)(C)C.CCC1CCCO1.CCCCC.CCc1ccc2c(c1)CCC(C)C2.PS
InChIInChI=1S/C13H18.C9H10O.C6H12O.2C5H12.C2H6.H3PS/c1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-7-3-5-9(6-4-7)8(2)10;1-2-6-4-3-5-7-6;1-5(2,3)4;1-3-5-4-2;2*1-2/h5,7,9-10H,3-4,6,8H2,1-2H3;3-6H,1-2H3;6H,2-5H2,1H3;1-4H3;3-5H2,1-2H3;1-2H3;2H,1H2
InChIKeyHUSGJIIYKJKLSC-UHFFFAOYSA-N
MW649.06 g/mol
LogP13.13
Rot. Bonds5

About 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid

2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid (PubChem CID 143761552) has the molecular formula C40H73O2PS and a molecular weight of 649.06 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid
PubChem CID143761552
Molecular FormulaC40H73O2PS
Molecular Weight649.06 g/mol
Exact Mass648.51
IUPAC Name2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid
SMILESCC.CC(=O)c1ccc(C)cc1.CC(C)(C)C.CCC1CCCO1.CCCCC.CCc1ccc2c(c1)CCC(C)C2.PS
InChIInChI=1S/C13H18.C9H10O.C6H12O.2C5H12.C2H6.H3PS/c1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-7-3-5-9(6-4-7)8(2)10;1-2-6-4-3-5-7-6;1-5(2,3)4;1-3-5-4-2;2*1-2/h5,7,9-10H,3-4,6,8H2,1-2H3;3-6H,1-2H3;6H,2-5H2,1H3;1-4H3;3-5H2,1-2H3;1-2H3;2H,1H2
InChIKeyHUSGJIIYKJKLSC-UHFFFAOYSA-N
XLogP13.13
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid?
The IUPAC name of 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid (CID 143761552) is 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid.
What is the SMILES notation for 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid?
The canonical SMILES for 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid is CC.CC(=O)c1ccc(C)cc1.CC(C)(C)C.CCC1CCCO1.CCCCC.CCc1ccc2c(c1)CCC(C)C2.PS.
What is the InChIKey of 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid?
The InChIKey is HUSGJIIYKJKLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C9H10O.C6H12O.2C5H12.C2H6.H3PS/c1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-7-3-5-9(6-4-7)8(2)10;1-2-6-4-3-5-7-6;1-5(2,3)4;1-3-5-4-2;2*1-2/h5,7,9-10H,3-4,6,8H2,1-2H3;3-6H,1-2H3;6H,2-5H2,1H3;1-4H3;3-5H2,1-2H3;1-2H3;2H,1H2.
What are the key properties of 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid?
2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid has a molecular weight of 649.06 g/mol, XLogP of 13.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;6-ethyl-2-methyl-1,2,3,4-tetrahydronaphthalene;2-ethyloxolane;1-(4-methylphenyl)ethanone;pentane;phosphinothious acid is sourced from PubChem (CID 143761552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).