butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane

C35H88N4O7S2 — CID 157276067

IUPACbutan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane
SMILESC.CC.CC/N=C(\C)N.CCC.CCC.CCC(C)=O.CCC(C)O.CCNC(C)=O.CCNC(C)=O.CCS(C)(=O)=O.CCS(C)=O
InChIInChI=1S/C4H10N2.2C4H9NO.C4H10O.C4H8O.C3H8O2S.C3H8OS.2C3H8.C2H6.CH4/c1-3-6-4(2)5;2*1-3-5-4(2)6;2*1-3-4(2)5;1-3-6(2,4)5;1-3-5(2)4;2*1-3-2;1-2;/h3H2,1-2H3,(H2,5,6);2*3H2,1-2H3,(H,5,6);4-5H,3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;1-2H3;1H4
InChIKeyAZCQQZGRYMTIHQ-UHFFFAOYSA-N
MW741.24 g/mol
LogP7.36
Rot. Bonds7

About butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane

butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane (PubChem CID 157276067) has the molecular formula C35H88N4O7S2 and a molecular weight of 741.24 g/mol. Its IUPAC name is butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane.

Molecular Properties

Compound Namebutan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane
PubChem CID157276067
Molecular FormulaC35H88N4O7S2
Molecular Weight741.24 g/mol
Exact Mass740.61
IUPAC Namebutan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane
SMILESC.CC.CC/N=C(\C)N.CCC.CCC.CCC(C)=O.CCC(C)O.CCNC(C)=O.CCNC(C)=O.CCS(C)(=O)=O.CCS(C)=O
InChIInChI=1S/C4H10N2.2C4H9NO.C4H10O.C4H8O.C3H8O2S.C3H8OS.2C3H8.C2H6.CH4/c1-3-6-4(2)5;2*1-3-5-4(2)6;2*1-3-4(2)5;1-3-6(2,4)5;1-3-5(2)4;2*1-3-2;1-2;/h3H2,1-2H3,(H2,5,6);2*3H2,1-2H3,(H,5,6);4-5H,3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;1-2H3;1H4
InChIKeyAZCQQZGRYMTIHQ-UHFFFAOYSA-N
XLogP7.36
TPSA185.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.24
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 88764909
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CID 134215885
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Frequently Asked Questions

What is the IUPAC name of butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane?
The IUPAC name of butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane (CID 157276067) is butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane.
What is the SMILES notation for butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane?
The canonical SMILES for butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane is C.CC.CC/N=C(\C)N.CCC.CCC.CCC(C)=O.CCC(C)O.CCNC(C)=O.CCNC(C)=O.CCS(C)(=O)=O.CCS(C)=O.
What is the InChIKey of butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane?
The InChIKey is AZCQQZGRYMTIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.2C4H9NO.C4H10O.C4H8O.C3H8O2S.C3H8OS.2C3H8.C2H6.CH4/c1-3-6-4(2)5;2*1-3-5-4(2)6;2*1-3-4(2)5;1-3-6(2,4)5;1-3-5(2)4;2*1-3-2;1-2;/h3H2,1-2H3,(H2,5,6);2*3H2,1-2H3,(H,5,6);4-5H,3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;2*3H2,1-2H3;1-2H3;1H4.
What are the key properties of butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane?
butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane has a molecular weight of 741.24 g/mol, XLogP of 7.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane is sourced from PubChem (CID 157276067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).