S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate

C19H29NO3S — CID 166694909

IUPACS-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate
SMILESCSC(=O)CCCCCNC(=O)c1ccc(COCC(C)C)cc1
InChIInChI=1S/C19H29NO3S/c1-15(2)13-23-14-16-8-10-17(11-9-16)19(22)20-12-6-4-5-7-18(21)24-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,22)
InChIKeyXYBGWTABXFOFGD-UHFFFAOYSA-N
MW351.51 g/mol
LogP4.04
Rot. Bonds11

About S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate

S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate (PubChem CID 166694909) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate.

Molecular Properties

Compound NameS-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate
PubChem CID166694909
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC NameS-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate
SMILESCSC(=O)CCCCCNC(=O)c1ccc(COCC(C)C)cc1
InChIInChI=1S/C19H29NO3S/c1-15(2)13-23-14-16-8-10-17(11-9-16)19(22)20-12-6-4-5-7-18(21)24-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,22)
InChIKeyXYBGWTABXFOFGD-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate?
The IUPAC name of S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate (CID 166694909) is S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate.
What is the SMILES notation for S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate?
The canonical SMILES for S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate is CSC(=O)CCCCCNC(=O)c1ccc(COCC(C)C)cc1.
What is the InChIKey of S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate?
The InChIKey is XYBGWTABXFOFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-15(2)13-23-14-16-8-10-17(11-9-16)19(22)20-12-6-4-5-7-18(21)24-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,20,22).
What are the key properties of S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate?
S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate has a molecular weight of 351.51 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-[[4-(2-methylpropoxymethyl)benzoyl]amino]hexanethioate is sourced from PubChem (CID 166694909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).