S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate

C15H21NO3S — CID 86665510

IUPACS-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
SMILESCC(=O)SCCC(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-12(17)20-10-9-15(2,3)16-14(18)19-11-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,16,18)
InChIKeyIGSOPLSJQZLBFJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.36
Rot. Bonds6

About S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate

S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate (PubChem CID 86665510) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
PubChem CID86665510
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameS-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
SMILESCC(=O)SCCC(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-12(17)20-10-9-15(2,3)16-14(18)19-11-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,16,18)
InChIKeyIGSOPLSJQZLBFJ-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
benzyl N-[4-(2-hydroxyethylsulfonyl)-2-methylbutan-2-yl]carbamate
CID 67507979
benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate
CID 86665513
benzyl N-[5-(methoxymethoxy)-2-methylpentan-2-yl]carbamate
CID 57386791
benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate
CID 86665530
S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate
CID 13336145
benzyl N-(2-methyl-5-piperidin-1-ylpentan-2-yl)carbamate
CID 67310517
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-[(2R)-1-amino-4-fluoro-2-methylbutan-2-yl]carbamate
CID 129412141

Frequently Asked Questions

What is the IUPAC name of S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate?
The IUPAC name of S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate (CID 86665510) is S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate.
What is the SMILES notation for S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate?
The canonical SMILES for S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate is CC(=O)SCCC(C)(C)NC(=O)OCc1ccccc1.
What is the InChIKey of S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate?
The InChIKey is IGSOPLSJQZLBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12(17)20-10-9-15(2,3)16-14(18)19-11-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,16,18).
What are the key properties of S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate?
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate has a molecular weight of 295.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate is sourced from PubChem (CID 86665510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).