S-[2-(methylamino)-2-oxoethyl] hexanethioate

C9H17NO2S — CID 11557503

IUPACS-[2-(methylamino)-2-oxoethyl] hexanethioate
SMILESCCCCCC(=O)SCC(=O)NC
InChIInChI=1S/C9H17NO2S/c1-3-4-5-6-9(12)13-7-8(11)10-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyPCCUUZYMPQCACD-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.57
Rot. Bonds6

About S-[2-(methylamino)-2-oxoethyl] hexanethioate

S-[2-(methylamino)-2-oxoethyl] hexanethioate (PubChem CID 11557503) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is S-[2-(methylamino)-2-oxoethyl] hexanethioate.

Molecular Properties

Compound NameS-[2-(methylamino)-2-oxoethyl] hexanethioate
PubChem CID11557503
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameS-[2-(methylamino)-2-oxoethyl] hexanethioate
SMILESCCCCCC(=O)SCC(=O)NC
InChIInChI=1S/C9H17NO2S/c1-3-4-5-6-9(12)13-7-8(11)10-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyPCCUUZYMPQCACD-UHFFFAOYSA-N
XLogP1.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(methylamino)-2-oxoethyl] propanethioate
CID 11708108
N-methylheptacosanamide
CID 18175889
N-methylnonadecanamide
CID 2724821
N-methylundecanamide
CID 23297450
ethane;N-methyltetradecanamide
CID 153349961
S-butyl nonanethioate
CID 10421399
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N,N-dimethylhexanamide;N-methylhexanamide
CID 90794993
1-methyl-3-(octadecanoylamino)thiourea
CID 4189426
S-(pentanoylsulfanylmethyl) pentanethioate
CID 139978714
S-octanoyl octanethioate
CID 12951368
N-[(octadecanoylamino)methyl]tetracosanamide
CID 123600092

Frequently Asked Questions

What is the IUPAC name of S-[2-(methylamino)-2-oxoethyl] hexanethioate?
The IUPAC name of S-[2-(methylamino)-2-oxoethyl] hexanethioate (CID 11557503) is S-[2-(methylamino)-2-oxoethyl] hexanethioate.
What is the SMILES notation for S-[2-(methylamino)-2-oxoethyl] hexanethioate?
The canonical SMILES for S-[2-(methylamino)-2-oxoethyl] hexanethioate is CCCCCC(=O)SCC(=O)NC.
What is the InChIKey of S-[2-(methylamino)-2-oxoethyl] hexanethioate?
The InChIKey is PCCUUZYMPQCACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-4-5-6-9(12)13-7-8(11)10-2/h3-7H2,1-2H3,(H,10,11).
What are the key properties of S-[2-(methylamino)-2-oxoethyl] hexanethioate?
S-[2-(methylamino)-2-oxoethyl] hexanethioate has a molecular weight of 203.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(methylamino)-2-oxoethyl] hexanethioate is sourced from PubChem (CID 11557503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).