methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide

C10H23NO2S — CID 178099887

IUPACmethanethiol;molecular hydrogen;5-oxo-N-propylhexanamide
SMILESCCCNC(=O)CCCC(C)=O.CS.[H][H]
InChIInChI=1S/C9H17NO2.CH4S.H2/c1-3-7-10-9(12)6-4-5-8(2)11;1-2;/h3-7H2,1-2H3,(H,10,12);2H,1H3;1H
InChIKeyPEIJSPILTXGOHL-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.06
Rot. Bonds6

About methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide

methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide (PubChem CID 178099887) has the molecular formula C10H23NO2S and a molecular weight of 221.37 g/mol. Its IUPAC name is methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide.

Molecular Properties

Compound Namemethanethiol;molecular hydrogen;5-oxo-N-propylhexanamide
PubChem CID178099887
Molecular FormulaC10H23NO2S
Molecular Weight221.37 g/mol
Exact Mass221.14
IUPAC Namemethanethiol;molecular hydrogen;5-oxo-N-propylhexanamide
SMILESCCCNC(=O)CCCC(C)=O.CS.[H][H]
InChIInChI=1S/C9H17NO2.CH4S.H2/c1-3-7-10-9(12)6-4-5-8(2)11;1-2;/h3-7H2,1-2H3,(H,10,12);2H,1H3;1H
InChIKeyPEIJSPILTXGOHL-UHFFFAOYSA-N
XLogP2.06
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12-oxo-N-propyltridecanamide
CID 135223938
N,N'-dipropyldecanediamide
CID 102239298
N-butyl-7-oxooctanamide
CID 153419892
N-butyl-12-oxotridecanamide
CID 158110868
N-(10-oxoundecyl)dodecanamide
CID 171771299
N,N'-bis(6-oxoheptyl)hexanediamide;butane;ethane
CID 145408136
4-acetamido-N-[4-oxo-4-[[4-oxo-4-[[4-oxo-4-(propylamino)butyl]amino]butyl]amino]butyl]butanamide
CID 71430120
8-oxo-N-propyldecanamide
CID 156819961
5-oxo-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 129222312
ethane;N-propylheptanamide
CID 145289188
6-oxo-N-[2-[2-(6-oxoheptanoylamino)ethylamino]ethyl]heptanamide
CID 20656550
ethane;N-(6-oxoheptyl)butanamide
CID 143878068

Frequently Asked Questions

What is the IUPAC name of methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide?
The IUPAC name of methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide (CID 178099887) is methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide.
What is the SMILES notation for methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide?
The canonical SMILES for methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide is CCCNC(=O)CCCC(C)=O.CS.[H][H].
What is the InChIKey of methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide?
The InChIKey is PEIJSPILTXGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.CH4S.H2/c1-3-7-10-9(12)6-4-5-8(2)11;1-2;/h3-7H2,1-2H3,(H,10,12);2H,1H3;1H.
What are the key properties of methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide?
methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide has a molecular weight of 221.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;molecular hydrogen;5-oxo-N-propylhexanamide is sourced from PubChem (CID 178099887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).