ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide

C12H29NO3S2 — CID 166151964

IUPACethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide
SMILESCC.CCCCCC(=O)NCCS(C)(=O)=O.CS
InChIInChI=1S/C9H19NO3S.C2H6.CH4S/c1-3-4-5-6-9(11)10-7-8-14(2,12)13;2*1-2/h3-8H2,1-2H3,(H,10,11);1-2H3;2H,1H3
InChIKeyOPBPQEZGXMRJBN-UHFFFAOYSA-N
MW299.50 g/mol
LogP2.30
Rot. Bonds7

About ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide

ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide (PubChem CID 166151964) has the molecular formula C12H29NO3S2 and a molecular weight of 299.50 g/mol. Its IUPAC name is ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide.

Molecular Properties

Compound Nameethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide
PubChem CID166151964
Molecular FormulaC12H29NO3S2
Molecular Weight299.50 g/mol
Exact Mass299.16
IUPAC Nameethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide
SMILESCC.CCCCCC(=O)NCCS(C)(=O)=O.CS
InChIInChI=1S/C9H19NO3S.C2H6.CH4S/c1-3-4-5-6-9(11)10-7-8-14(2,12)13;2*1-2/h3-8H2,1-2H3,(H,10,11);1-2H3;2H,1H3
InChIKeyOPBPQEZGXMRJBN-UHFFFAOYSA-N
XLogP2.30
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide?
The IUPAC name of ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide (CID 166151964) is ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide.
What is the SMILES notation for ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide?
The canonical SMILES for ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide is CC.CCCCCC(=O)NCCS(C)(=O)=O.CS.
What is the InChIKey of ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide?
The InChIKey is OPBPQEZGXMRJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S.C2H6.CH4S/c1-3-4-5-6-9(11)10-7-8-14(2,12)13;2*1-2/h3-8H2,1-2H3,(H,10,11);1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide?
ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide has a molecular weight of 299.50 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;N-(2-methylsulfonylethyl)hexanamide is sourced from PubChem (CID 166151964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).