S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate

C10H19NO3S — CID 88875816

IUPACS-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate
SMILESCC(=O)SCCCN(C)C(=O)OC(C)C
InChIInChI=1S/C10H19NO3S/c1-8(2)14-10(13)11(4)6-5-7-15-9(3)12/h8H,5-7H2,1-4H3
InChIKeyUPACXQLCOVQOAS-UHFFFAOYSA-N
MW233.33 g/mol
LogP2.13
Rot. Bonds5

About S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate

S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate (PubChem CID 88875816) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate
PubChem CID88875816
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC NameS-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate
SMILESCC(=O)SCCCN(C)C(=O)OC(C)C
InChIInChI=1S/C10H19NO3S/c1-8(2)14-10(13)11(4)6-5-7-15-9(3)12/h8H,5-7H2,1-4H3
InChIKeyUPACXQLCOVQOAS-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
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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Related Compounds

propan-2-yl N-methyl-N-octylcarbamate
CID 166755395
propan-2-yl N-hexyl-N-methylcarbamate
CID 88569732
propan-2-yl N-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamate
CID 59502369
propan-2-yl N-methyl-N-[4-(sulfamoylamino)butyl]carbamate
CID 142707174
S-(4-methylpentyl) ethanethioate
CID 58676407
propan-2-yl N-methyl-N-prop-2-enylcarbamate
CID 116657045
S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate
CID 118520562
propan-2-yl N-(cyclobutylmethyl)-N-methylcarbamate
CID 116655682
propan-2-yl N-methyl-N-(4-methylsulfanylbutan-2-yl)carbamate
CID 116658052
ethyl N-[6-[ethoxycarbonyl(methyl)amino]hexyl]-N-methylcarbamate
CID 87185486
propan-2-yl 4-carbamimidoylsulfanylbutanoate
CID 71563976
3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride
CID 88641693

Frequently Asked Questions

What is the IUPAC name of S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate?
The IUPAC name of S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate (CID 88875816) is S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate.
What is the SMILES notation for S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate?
The canonical SMILES for S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate is CC(=O)SCCCN(C)C(=O)OC(C)C.
What is the InChIKey of S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate?
The InChIKey is UPACXQLCOVQOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8(2)14-10(13)11(4)6-5-7-15-9(3)12/h8H,5-7H2,1-4H3.
What are the key properties of S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate?
S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate has a molecular weight of 233.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate is sourced from PubChem (CID 88875816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).