2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane

C87H189N3S3 — CID 158089474

IUPAC2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane
SMILESCC(C)C1(C(C)C)CCCCCN1.CC(C)C1(C(C)C)CCCCNC1.CC(C)C1(C(C)C)CCCCS1.CC(C)C1(C(C)C)CCCNCC1.CC(C)C1(C(C)C)CCCSC1.CC(C)C1(C(C)C)CCSCC1.CCC.CCC.CCC.CCC.CCC.CCC
InChIInChI=1S/3C12H25N.3C11H22S.6C3H8/c1-10(2)12(11(3)4)6-5-8-13-9-7-12;1-10(2)12(11(3)4)7-5-6-8-13-9-12;1-10(2)12(11(3)4)8-6-5-7-9-13-12;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;6*1-3-2/h3*10-11,13H,5-9H2,1-4H3;3*9-10H,5-8H2,1-4H3;6*3H2,1-2H3
InChIKeyFNXOVGSEBKXHBV-UHFFFAOYSA-N
MW1373.69 g/mol
LogP29.39
Rot. Bonds12

About 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane

2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane (PubChem CID 158089474) has the molecular formula C87H189N3S3 and a molecular weight of 1373.69 g/mol. Its IUPAC name is 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane.

Molecular Properties

Compound Name2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane
PubChem CID158089474
Molecular FormulaC87H189N3S3
Molecular Weight1373.69 g/mol
Exact Mass1372.40
IUPAC Name2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane
SMILESCC(C)C1(C(C)C)CCCCCN1.CC(C)C1(C(C)C)CCCCNC1.CC(C)C1(C(C)C)CCCCS1.CC(C)C1(C(C)C)CCCNCC1.CC(C)C1(C(C)C)CCCSC1.CC(C)C1(C(C)C)CCSCC1.CCC.CCC.CCC.CCC.CCC.CCC
InChIInChI=1S/3C12H25N.3C11H22S.6C3H8/c1-10(2)12(11(3)4)6-5-8-13-9-7-12;1-10(2)12(11(3)4)7-5-6-8-13-9-12;1-10(2)12(11(3)4)8-6-5-7-9-13-12;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;6*1-3-2/h3*10-11,13H,5-9H2,1-4H3;3*9-10H,5-8H2,1-4H3;6*3H2,1-2H3
InChIKeyFNXOVGSEBKXHBV-UHFFFAOYSA-N
XLogP29.39
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.69
LogP ≤ 529.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)oxane;3,3-di(propan-2-yl)oxane;4,4-di(propan-2-yl)oxane;2,2-di(propan-2-yl)piperidine;3,3-di(propan-2-yl)piperidine;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;ethane
CID 159996295
3,3-di(propan-2-yl)azepane
CID 58609824
3,3-di(propan-2-yl)thiane
CID 59129253
4,4-di(propan-2-yl)thiane
CID 21069098
2-thia-8-azaspiro[5.5]undecane
CID 82411962
2-butan-2-yl-2-propan-2-ylpyrrolidine
CID 79444154
ethane;1-methyl-1-propan-2-ylcyclobutane;1-methyl-1-propan-2-ylcyclohexane;1-methyl-1-propan-2-ylcyclopentane;1-methyl-1-propan-2-ylcyclopropane;2-methyl-2-propan-2-yloxane;2-methyl-2-propan-2-yloxolane;3-methyl-3-propan-2-yloxolane;2-methyl-2-propan-2-ylpiperidine;3-methyl-3-propan-2-ylpiperidine;4-methyl-4-propan-2-ylpiperidine;2-methyl-2-propan-2-ylpyrrolidine;3-methyl-3-propan-2-ylpyrrolidine;propane
CID 158974613
7-thia-2-azaspiro[4.5]decane
CID 62873332
pyrrolidine;thiolane
CID 89462427
1,1-di(propan-2-yl)cycloheptane
CID 23589303
2-thia-9-azaspiro[5.5]undecane;hydrochloride
CID 122236526
1,5-thiazonane
CID 55287589

Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane?
The IUPAC name of 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane (CID 158089474) is 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane.
What is the SMILES notation for 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane?
The canonical SMILES for 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane is CC(C)C1(C(C)C)CCCCCN1.CC(C)C1(C(C)C)CCCCNC1.CC(C)C1(C(C)C)CCCCS1.CC(C)C1(C(C)C)CCCNCC1.CC(C)C1(C(C)C)CCCSC1.CC(C)C1(C(C)C)CCSCC1.CCC.CCC.CCC.CCC.CCC.CCC.
What is the InChIKey of 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane?
The InChIKey is FNXOVGSEBKXHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H25N.3C11H22S.6C3H8/c1-10(2)12(11(3)4)6-5-8-13-9-7-12;1-10(2)12(11(3)4)7-5-6-8-13-9-12;1-10(2)12(11(3)4)8-6-5-7-9-13-12;1-9(2)11(10(3)4)5-7-12-8-6-11;1-9(2)11(10(3)4)6-5-7-12-8-11;1-9(2)11(10(3)4)7-5-6-8-12-11;6*1-3-2/h3*10-11,13H,5-9H2,1-4H3;3*9-10H,5-8H2,1-4H3;6*3H2,1-2H3.
What are the key properties of 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane?
2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane has a molecular weight of 1373.69 g/mol, XLogP of 29.39, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yl)azepane;3,3-di(propan-2-yl)azepane;4,4-di(propan-2-yl)azepane;2,2-di(propan-2-yl)thiane;3,3-di(propan-2-yl)thiane;4,4-di(propan-2-yl)thiane;propane is sourced from PubChem (CID 158089474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).