(E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide

C16H37NO3S — CID 158352788

IUPAC(E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide
SMILESCCC(C)C/C(C)=C/S.CCOC.CNC(C)=O.COC
InChIInChI=1S/C8H16S.C3H7NO.C3H8O.C2H6O/c1-4-7(2)5-8(3)6-9;1-3(5)4-2;1-3-4-2;1-3-2/h6-7,9H,4-5H2,1-3H3;1-2H3,(H,4,5);3H2,1-2H3;1-2H3/b8-6+;;;
InChIKeyGSNDFJSEXVSIRP-LGSAIMRHSA-N
MW323.54 g/mol
LogP3.92
Rot. Bonds4

About (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide

(E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide (PubChem CID 158352788) has the molecular formula C16H37NO3S and a molecular weight of 323.54 g/mol. Its IUPAC name is (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide.

Molecular Properties

Compound Name(E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide
PubChem CID158352788
Molecular FormulaC16H37NO3S
Molecular Weight323.54 g/mol
Exact Mass323.25
IUPAC Name(E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide
SMILESCCC(C)C/C(C)=C/S.CCOC.CNC(C)=O.COC
InChIInChI=1S/C8H16S.C3H7NO.C3H8O.C2H6O/c1-4-7(2)5-8(3)6-9;1-3(5)4-2;1-3-4-2;1-3-2/h6-7,9H,4-5H2,1-3H3;1-2H3,(H,4,5);3H2,1-2H3;1-2H3/b8-6+;;;
InChIKeyGSNDFJSEXVSIRP-LGSAIMRHSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide
CID 91475976
carbanide;(E)-2,4-dimethylhex-1-ene-1-thiol;ethane;methane;methoxymethane;N-methylacetamide;trimethyl(trimethylsilyloxy)silane;tungsten(2+)
CID 159928290

Frequently Asked Questions

What is the IUPAC name of (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide?
The IUPAC name of (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide (CID 158352788) is (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide.
What is the SMILES notation for (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide?
The canonical SMILES for (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide is CCC(C)C/C(C)=C/S.CCOC.CNC(C)=O.COC.
What is the InChIKey of (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide?
The InChIKey is GSNDFJSEXVSIRP-LGSAIMRHSA-N. The full InChI is InChI=1S/C8H16S.C3H7NO.C3H8O.C2H6O/c1-4-7(2)5-8(3)6-9;1-3(5)4-2;1-3-4-2;1-3-2/h6-7,9H,4-5H2,1-3H3;1-2H3,(H,4,5);3H2,1-2H3;1-2H3/b8-6+;;;.
What are the key properties of (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide?
(E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide has a molecular weight of 323.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4-dimethylhex-1-ene-1-thiol;methoxyethane;methoxymethane;N-methylacetamide is sourced from PubChem (CID 158352788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).