butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene

C71H84N2O14S4 — CID 158024198

IUPACbutane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene
SMILESC.C=CC.CC.CC(C)C.CCCC.Cc1ccc2[nH]c(=O)oc2c1.Cc1ccc2oc(=O)[nH]c2c1.Cc1ccc2oc(=O)sc2c1.Cc1ccc2sc(=O)oc2c1.Cc1cccc2c1CC(=O)O2.Cc1cccc2oc(=O)sc12.Cc1cccc2sc(=O)oc12.[H][H]
InChIInChI=1S/C9H8O2.2C8H7NO2.4C8H6O2S.2C4H10.C3H6.C2H6.CH4.H2/c1-6-3-2-4-8-7(6)5-9(10)11-8;1-5-2-3-7-6(4-5)9-8(10)11-7;1-5-2-3-6-7(4-5)11-8(10)9-6;1-5-2-3-7-6(4-5)10-8(9)11-7;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-3-2-4-6-7(5)10-8(9)11-6;1-5-3-2-4-6-7(5)11-8(9)10-6;1-4(2)3;1-3-4-2;1-3-2;1-2;;/h2-4H,5H2,1H3;2*2-4H,1H3,(H,9,10);4*2-4H,1H3;4H,1-3H3;3-4H2,1-2H3;3H,1H2,2H3;1-2H3;1H4;1H
InChIKeyFGKLHCJUAPHFHR-UHFFFAOYSA-N
MW1317.72 g/mol
LogP19.54
Rot. Bonds1

About butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene

butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene (PubChem CID 158024198) has the molecular formula C71H84N2O14S4 and a molecular weight of 1317.72 g/mol. Its IUPAC name is butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene.

Molecular Properties

Compound Namebutane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene
PubChem CID158024198
Molecular FormulaC71H84N2O14S4
Molecular Weight1317.72 g/mol
Exact Mass1316.48
IUPAC Namebutane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene
SMILESC.C=CC.CC.CC(C)C.CCCC.Cc1ccc2[nH]c(=O)oc2c1.Cc1ccc2oc(=O)[nH]c2c1.Cc1ccc2oc(=O)sc2c1.Cc1ccc2sc(=O)oc2c1.Cc1cccc2c1CC(=O)O2.Cc1cccc2oc(=O)sc12.Cc1cccc2sc(=O)oc12.[H][H]
InChIInChI=1S/C9H8O2.2C8H7NO2.4C8H6O2S.2C4H10.C3H6.C2H6.CH4.H2/c1-6-3-2-4-8-7(6)5-9(10)11-8;1-5-2-3-7-6(4-5)9-8(10)11-7;1-5-2-3-6-7(4-5)11-8(10)9-6;1-5-2-3-7-6(4-5)10-8(9)11-7;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-3-2-4-6-7(5)10-8(9)11-6;1-5-3-2-4-6-7(5)11-8(9)10-6;1-4(2)3;1-3-4-2;1-3-2;1-2;;/h2-4H,5H2,1H3;2*2-4H,1H3,(H,9,10);4*2-4H,1H3;4H,1-3H3;3-4H2,1-2H3;3H,1H2,2H3;1-2H3;1H4;1H
InChIKeyFGKLHCJUAPHFHR-UHFFFAOYSA-N
XLogP19.54
TPSA239.14 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds1
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.72
LogP ≤ 519.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene 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-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one
CID 167569462

Frequently Asked Questions

What is the IUPAC name of butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene?
The IUPAC name of butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene (CID 158024198) is butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene.
What is the SMILES notation for butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene?
The canonical SMILES for butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene is C.C=CC.CC.CC(C)C.CCCC.Cc1ccc2[nH]c(=O)oc2c1.Cc1ccc2oc(=O)[nH]c2c1.Cc1ccc2oc(=O)sc2c1.Cc1ccc2sc(=O)oc2c1.Cc1cccc2c1CC(=O)O2.Cc1cccc2oc(=O)sc12.Cc1cccc2sc(=O)oc12.[H][H].
What is the InChIKey of butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene?
The InChIKey is FGKLHCJUAPHFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.2C8H7NO2.4C8H6O2S.2C4H10.C3H6.C2H6.CH4.H2/c1-6-3-2-4-8-7(6)5-9(10)11-8;1-5-2-3-7-6(4-5)9-8(10)11-7;1-5-2-3-6-7(4-5)11-8(10)9-6;1-5-2-3-7-6(4-5)10-8(9)11-7;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-3-2-4-6-7(5)10-8(9)11-6;1-5-3-2-4-6-7(5)11-8(9)10-6;1-4(2)3;1-3-4-2;1-3-2;1-2;;/h2-4H,5H2,1H3;2*2-4H,1H3,(H,9,10);4*2-4H,1H3;4H,1-3H3;3-4H2,1-2H3;3H,1H2,2H3;1-2H3;1H4;1H.
What are the key properties of butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene?
butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene has a molecular weight of 1317.72 g/mol, XLogP of 19.54, 1 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;methane;4-methyl-3H-1-benzofuran-2-one;4-methyl-1,3-benzoxathiol-2-one;5-methyl-1,3-benzoxathiol-2-one;6-methyl-1,3-benzoxathiol-2-one;7-methyl-1,3-benzoxathiol-2-one;5-methyl-3H-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;2-methylpropane;molecular hydrogen;prop-1-ene is sourced from PubChem (CID 158024198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).