2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide

C13H29NO2S — CID 91475976

IUPAC2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide
SMILESCCC(C)CC(C)=CS.CNC(C)=O.COC
InChIInChI=1S/C8H16S.C3H7NO.C2H6O/c1-4-7(2)5-8(3)6-9;1-3(5)4-2;1-3-2/h6-7,9H,4-5H2,1-3H3;1-2H3,(H,4,5);1-2H3
InChIKeyVBROTMVDZCHHRF-UHFFFAOYSA-N
MW263.45 g/mol
LogP3.27
Rot. Bonds3

About 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide

2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide (PubChem CID 91475976) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide.

Molecular Properties

Compound Name2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide
PubChem CID91475976
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC Name2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide
SMILESCCC(C)CC(C)=CS.CNC(C)=O.COC
InChIInChI=1S/C8H16S.C3H7NO.C2H6O/c1-4-7(2)5-8(3)6-9;1-3(5)4-2;1-3-2/h6-7,9H,4-5H2,1-3H3;1-2H3,(H,4,5);1-2H3
InChIKeyVBROTMVDZCHHRF-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide?
The IUPAC name of 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide (CID 91475976) is 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide.
What is the SMILES notation for 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide?
The canonical SMILES for 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide is CCC(C)CC(C)=CS.CNC(C)=O.COC.
What is the InChIKey of 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide?
The InChIKey is VBROTMVDZCHHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S.C3H7NO.C2H6O/c1-4-7(2)5-8(3)6-9;1-3(5)4-2;1-3-2/h6-7,9H,4-5H2,1-3H3;1-2H3,(H,4,5);1-2H3.
What are the key properties of 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide?
2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide has a molecular weight of 263.45 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhex-1-ene-1-thiol;methoxymethane;N-methylacetamide is sourced from PubChem (CID 91475976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).